N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methoxybenzamide

• ChemBase编号: 402292
• 分子式: C30H31N3O6
• 平均质量: 529.58364
• 单一同位素质量: 529.22128573
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31N3O6/c1-32(2)29-21(15-23-24(36-4)12-13-26(37-5)28(23)31-29)17-33(30(34)20-7-9-22(35-3)10-8-20)16-19-6-11-25-27(14-19)39-18-38-25/h6-15H,16-18H2,1-5H3
• InChIKey: CMUFWJJSRYCRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methoxybenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.7028723
• LogD (pH = 7.4): 4.7302003
• Log P: 4.7305603
• 摩尔折射率: 147.9749 cm^3
• 极化性: 57.475548 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.3
• LOG S: -4.25
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5