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

• ChemBase编号: 336954
• 分子式: C32H31N5O5
• 平均质量: 565.61904
• 单一同位素质量: 565.23251912
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C32H31N5O5/c1-35(2)31-23(17-25-26(39-3)12-13-28(40-4)30(25)34-31)19-36(18-21-6-11-27-29(16-21)42-20-41-27)32(38)22-7-9-24(10-8-22)37-15-5-14-33-37/h5-17H,18-20H2,1-4H3
• InChIKey: DJXJIMMPVYNGPR-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-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.946305
• LogD (pH = 7.4): 4.973689
• Log P: 4.97405
• 摩尔折射率: 159.8734 cm^3
• 极化性: 62.03634 Å^3
• 极化表面积: 91.18 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: 8
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.62
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 6