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

• ChemBase编号: 638103
• 分子式: C30H29ClN2O5
• 平均质量: 533.01466
• 单一同位素质量: 532.17649972
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C(C)C)Cc1cc2c(OCO2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)Cc1ccc3c(c1)OCO3)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C30H29ClN2O5/c1-18(2)30(34)33(15-19-8-9-25-27(12-19)38-17-37-25)16-21-14-23-24(35-3)10-11-26(36-4)29(23)32-28(21)20-6-5-7-22(31)13-20/h5-14,18H,15-17H2,1-4H3
• InChIKey: BTJSXNSKZVZVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.212155
• LogD (pH = 7.4): 6.212198
• Log P: 6.2121983
• 摩尔折射率: 144.8695 cm^3
• 极化性: 59.10552 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.91
• LOG S: -4.88
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5