N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 508173
• 分子式: C29H34N4O6
• 平均质量: 534.60346
• 单一同位素质量: 534.24783483
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc2c(OCO2)cc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H34N4O6/c1-31(2)28-20(15-21-22(36-3)10-11-24(37-4)27(21)30-28)17-33(14-6-13-32-12-5-7-26(32)34)29(35)19-8-9-23-25(16-19)39-18-38-23/h8-11,15-16H,5-7,12-14,17-18H2,1-4H3
• InChIKey: PDNPLWZTJAGKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.6685665
• LogD (pH = 7.4): 2.6958997
• Log P: 2.69626
• 摩尔折射率: 146.9501 cm^3
• 极化性: 56.91006 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.97
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 7