N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 664993
• 分子式: C25H22ClN3O4S
• 平均质量: 495.97788
• 单一同位素质量: 495.10195488
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1cc(Cl)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H22ClN3O4S/c1-15-27-21(13-34-15)25(30)29(6-7-31-2)12-18-8-17-10-22-23(33-14-32-22)11-20(17)28-24(18)16-4-3-5-19(26)9-16/h3-5,8-11,13H,6-7,12,14H2,1-2H3
• InChIKey: OTPDYCAGGDBJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.532924
• LogD (pH = 7.4): 4.534433
• Log P: 4.534452
• 摩尔折射率: 129.1202 cm^3
• 极化性: 52.24347 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.23
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6