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

• ChemBase编号: 569811
• 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)C1CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCC1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C27H33N3O4/c1-29(2)26-20(15-22-23(33-4)13-14-24(34-5)25(22)28-26)17-30(27(31)19-7-6-8-19)16-18-9-11-21(32-3)12-10-18/h9-15,19H,6-8,16-17H2,1-5H3
• InChIKey: KZNSREVBKRJPPS-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]cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]cyclobutanecarboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4498243
• LogD (pH = 7.4): 4.477157
• Log P: 4.477517
• 摩尔折射率: 133.5377 cm^3
• 极化性: 52.278885 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.9
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5