N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 668590
• 分子式: C30H31N3O5S
• 平均质量: 545.64924
• 单一同位素质量: 545.19844211
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1c(ccs1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1sccc1C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C30H31N3O5S/c1-19-10-13-39-28(19)30(34)33(16-20-6-7-24-26(14-20)38-18-37-24)17-21-15-22-23(35-2)8-9-25(36-3)27(22)31-29(21)32-11-4-5-12-32/h6-10,13-15H,4-5,11-12,16-18H2,1-3H3
• InChIKey: MAKPNPKGJKADLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.696499
• LogD (pH = 7.4): 5.720023
• Log P: 5.7203317
• 摩尔折射率: 150.9838 cm^3
• 极化性: 58.343437 Å^3
• 极化表面积: 73.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 5.99
• LOG S: -6.17
• 极化表面积: 73.36 Å^2