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

• ChemBase编号: 817352
• 分子式: C27H24N2O5S
• 平均质量: 488.55486
• 单一同位素质量: 488.14059288
• SMILES: c1(nc2c(cc1CN(C(=O)c1sccc1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)c1cccs1)C1CC1)OC
• InChI: InChI=1S/C27H24N2O5S/c1-31-19-7-8-22(32-2)20(12-19)26-17(10-16-11-23-24(34-15-33-23)13-21(16)28-26)14-29(18-5-6-18)27(30)25-4-3-9-35-25/h3-4,7-13,18H,5-6,14-15H2,1-2H3
• InChIKey: FLMMGEPUFSTNGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.871132
• LogD (pH = 7.4): 4.872758
• Log P: 4.8727784
• 摩尔折射率: 131.0223 cm^3
• 极化性: 53.11303 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.91
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5