N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]pent-4-enamide

• ChemBase编号: 864269
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCC=C)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H33N3O4/c1-7-8-9-25(31)30(17-19-10-12-21(32-4)13-11-19)18-20-16-22-23(33-5)14-15-24(34-6)26(22)28-27(20)29(2)3/h7,10-16H,1,8-9,17-18H2,2-6H3
• InChIKey: SPOKTEICFRPVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]pent-4-enamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]pent-4-enamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5111446
• LogD (pH = 7.4): 4.5384774
• Log P: 4.5388374
• 摩尔折射率: 135.4105 cm^3
• 极化性: 52.772232 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.13
• LOG S: -5.18
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7