N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase编号: 526579
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)C)N(C)C)C2CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H31N3O4/c1-16-7-8-17-14-18(25(28(2)3)27-21(17)13-16)15-29(19-9-10-19)26(30)20-11-12-22(31-4)24(33-6)23(20)32-5/h7-8,11-14,19H,9-10,15H2,1-6H3
• InChIKey: LJNSSFRYKNBFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.793026
• LogD (pH = 7.4): 4.346722
• Log P: 4.3618393
• 摩尔折射率: 129.8478 cm^3
• 极化性: 50.13811 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4