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

• ChemBase编号: 436941
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CCN(C)C
• InChI: InChI=1S/C25H30N4O4/c1-27(2)10-11-29(25(30)19-8-6-7-9-21(19)31-5)15-18-12-17-13-22-23(33-16-32-22)14-20(17)26-24(18)28(3)4/h6-9,12-14H,10-11,15-16H2,1-5H3
• InChIKey: MSRMBZNSVRGYKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.07826231
• LogD (pH = 7.4): 2.2267535
• Log P: 3.340074
• 摩尔折射率: 128.455 cm^3
• 极化性: 49.89403 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -2.9
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5