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

• ChemBase编号: 849242
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1cc(cc(c1)OC)OC)CCN(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CCN(C)C
• InChI: InChI=1S/C26H32N4O5/c1-28(2)7-8-30(26(31)18-10-20(32-5)13-21(11-18)33-6)15-19-9-17-12-23-24(35-16-34-23)14-22(17)27-25(19)29(3)4/h9-14H,7-8,15-16H2,1-6H3
• InChIKey: NWMDTEYQNNVFDW-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]-3,5-dimethoxybenzamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.235934
• LogD (pH = 7.4): 2.0690818
• Log P: 3.1824028
• 摩尔折射率: 134.9182 cm^3
• 极化性: 52.41067 Å^3
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.04
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 5