N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 343698
• 分子式: C28H31N3O4S
• 平均质量: 505.62844
• 单一同位素质量: 505.20352749
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(ccs1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C28H31N3O4S/c1-18-13-14-36-26(18)28(32)31(16-19-7-9-21(33-4)10-8-19)17-20-15-22-23(34-5)11-12-24(35-6)25(22)29-27(20)30(2)3/h7-15H,16-17H2,1-6H3
• InChIKey: OBUZTPMZJALFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.505942
• LogD (pH = 7.4): 5.5332694
• Log P: 5.5336294
• 摩尔折射率: 144.1391 cm^3
• 极化性: 55.437466 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -5.73
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5