C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)

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C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)

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Product Detail

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Molecular Luj 687.74 ib -
Ceev (Predicted) 1.32 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4))(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC = CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
InChI
InChI = 1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48- 2) 21-17-28) 50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)) 44) 43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40) ,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI Key
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Lwm Lub Npe rau Cov Khoom no
N-Benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Pawg

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 4 7800 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.63 x 105 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.16 x 105 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.23 x 105 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.23 x 105 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.18 x 105 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.79 x 105 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 6 4900 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 10600 ib pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3 110 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 5 0200 pH 1; Kub: 25 ° C (1) ACD
Koc 1.71 x 105 pH 2; Kub: 25 ° C (1) ACD
Koc 2.26 x 105 pH 3; Kub: 25 ° C (1) ACD
Koc 2.34 x 105 pH 4; Kub: 25 ° C (1) ACD
Koc 2.34 x 105 pH 5; Kub: 25 ° C (1) ACD
Koc 2.29 x 105 pH 6; Kub: 25 ° C (1) ACD
Koc 1.88 x 105 pH 7; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 68 000 pH 8; Kub: 25 ° C (1) ACD
Koc 11200 ib pH 9; Kub: 25 ° C (1) ACD
Koc ib 3260 pH 10; Kub: 25 ° C (1) ACD
logD 6.67 ib pH 1; Kub: 25 ° C (1) ACD
logD 7.21 ib pH 2; Kub: 25 ° C (1) ACD
logD 7.33 ib pH 3; Kub: 25 ° C (1) ACD
logD 7.34 ib pH 4; Kub: 25 ° C (1) ACD
logD 7.34 ib pH 5; Kub: 25 ° C (1) ACD
logD 7.33 ib pH 6; Kub: 25 ° C (1) ACD
logD 7.25 Nws pH 7; Kub: 25 ° C (1) ACD
logD 6.80 ib pH 8; Kub: 25 ° C (1) ACD
logD 6.02 ib pH 9; Kub: 25 ° C (1) ACD
logD 5.49 ib pH 10; Kub: 25 ° C (1) ACD
logP 7.344 ± 0.723 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 2.7 x 10-6 g/L Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-5 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-6 g/L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-6 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-6 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-6 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-6 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 3.4 x 10-6 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 9.6 x 10-6 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 5.7 x 10-5 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 1.9 x 10-4 g/L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 3.4 x 10-6 g / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 3.9 x 10-9 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-8 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 5.4 x 10-9 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 4.1 x 10-9 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 4.0 x 10-9 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 4.0 x 10-9 mol / L pH 5; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 4.0 x 10-9 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 4.9 x 10-9 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 8.3 x 10-8 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 2.8 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 4.9 x 10-9 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 687.74 ib
pKa 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 1.39 ± 0.10 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.32 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 518.5 ± 7.0 cm3/mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

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Dawb Rotatable Bonds 12 (1) ACD
H Txais 12 (1) ACD
H Pub 2 (1) ACD
H Pub/Acceptor Sum 14 (1) ACD
logP 7.344 ± 0.723 Kub: 25 ° C (1) ACD
Molecular Luj 687.74 ib

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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Qhov chaw
Polar Surface Area 139 A 2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR

Spectra muaj
13 C NMR


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