2-(2,5-dimethoxyphenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 757622
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)Cc1c(ccc(c1)OC)OC)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CCN(C)C)OC
• InChI: InChI=1S/C27H34N4O5/c1-29(2)9-10-31(26(32)14-19-12-21(33-5)7-8-23(19)34-6)16-20-11-18-13-24-25(36-17-35-24)15-22(18)28-27(20)30(3)4/h7-8,11-13,15H,9-10,14,16-17H2,1-6H3
• InChIKey: WJRRMXZKQDBOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.25619748
• LogD (pH = 7.4): 2.0487998
• Log P: 3.1625683
• 摩尔折射率: 138.9696 cm^3
• 极化性: 54.46632 Å^3
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.15
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 6