3-chloro-N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

• ChemBase编号: 411369
• 分子式: C29H25ClN2O5
• 平均质量: 516.9722
• 单一同位素质量: 516.14519959
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc(Cl)ccc1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN(C(=O)c1cccc(c1)Cl)C1CC1)OC
• InChI: InChI=1S/C29H25ClN2O5/c1-34-22-8-9-25(35-2)23(13-22)28-19(10-18-12-26-27(37-16-36-26)14-24(18)31-28)15-32(21-6-7-21)29(33)17-4-3-5-20(30)11-17/h3-5,8-14,21H,6-7,15-16H2,1-2H3
• InChIKey: YIPPAEYGWUKDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• 别名: 3-chloro-N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.562295
• LogD (pH = 7.4): 5.563921
• Log P: 5.563942
• 摩尔折射率: 138.9372 cm^3
• 极化性: 56.310196 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.26
• LOG S: -4.97
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5