C38H37N3O8 Tsis Tau Txais

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C38H37N3O8 Tsis Tau Txais

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Product Detail

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Molecular Luj 663.72 ib -
Ceev (Predicted) 1.304 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 8.27 ± 0.10 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5) )C6=CC=C(OC)C=C6)C(O)C3
Isomeric SMILES
C(OC[C@H]1O[C@H]1O[C@@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O) (C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C 6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47- 2) 20-16-28) 48-24-33-32(42) 21-34(49-33)4 1-23-31(36(44)40-37(41)45)35(43)39 -22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,39,43)H,40 ,44,45)/t32-
,33+,34+/m0/s1
InChI Key
NZBGRVLZISPURB-LBFZIJHGSA-N

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Lipinski
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Bioconcentration Factor 5 250 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 250 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 260 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 260 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 250 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 200 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 4720 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2460 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 466 ib pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 96.9 ua 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 16 000 pH 1; Kub: 25 ° C (1) ACD
Koc 16 000 pH 2; Kub: 25 ° C (1) ACD
Koc 16 000 pH 3; Kub: 25 ° C (1) ACD
Koc 16 000 pH 4; Kub: 25 ° C (1) ACD
Koc 16 000 pH 5; Kub: 25 ° C (1) ACD
Koc 15800 Nws pH 6; Kub: 25 ° C (1) ACD
Koc 14400 ib pH 7; Kub: 25 ° C (1) ACD
Koc ib 7510 pH 8; Kub: 25 ° C (1) ACD
Koc 1420 pH 9; Kub: 25 ° C (1) ACD
Koc 296 ib pH 10; Kub: 25 ° C (1) ACD
logD 5.20 ib pH 1; Kub: 25 ° C (1) ACD
logD 5.20 ib pH 2; Kub: 25 ° C (1) ACD
logD 5.20 ib pH 3; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD 5.20 ib pH 4; Kub: 25 ° C (1) ACD
logD 5.20 ib pH 5; Kub: 25 ° C (1) ACD
logD 5.19 ib pH 6; Kub: 25 ° C (1) ACD
logD 5.15 pH 7; Kub: 25 ° C (1) ACD
logD 4.87 ib pH 8; Kub: 25 ° C (1) ACD
logD 4.15 pH 9; Kub: 25 ° C (1) ACD
logD 3.46 ib pH 10; Kub: 25 ° C (1) ACD
logP 5.198 ± 0.644 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 9.3 x 10-6 g / L Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 9.3 x 10-6 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-5 g/L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-5 g/L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-4 g/L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 5.1 x 10-4 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-5 g/L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.4 x 10-8 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-8 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-8 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 3.0 x 10-8 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 7.7 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-8 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molecular Luj 663.72 ib    
pKa 8.27 ± 0.10 Feem ntau acidic kub: 25 ° C (1) ACD
pKa -1.66 ± 0.20 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 1.304 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 508.6 ± 3.0 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

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 13   (1) ACD
H Txais 11   (1) ACD
H Pub 3   (1) ACD
H Pub/Acceptor Sum 14   (1) ACD
logP 5.198 ± 0.644 Kub: 25 ° C (1) ACD
Molecular Luj 663.72 ib    

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

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Polar Surface Area 136 A2 (1) ACD

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

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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