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

• ChemBase编号: 842486
• 分子式: C28H29N3O5S
• 平均质量: 519.61196
• 单一同位素质量: 519.18279204
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(ccs1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1sccc1C)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C28H29N3O5S/c1-17-10-11-37-26(17)28(32)31(14-18-6-7-22-24(12-18)36-16-35-22)15-19-13-20-21(33-4)8-9-23(34-5)25(20)29-27(19)30(2)3/h6-13H,14-16H2,1-5H3
• InChIKey: UYTPMKUTUFVDGS-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.2868466
• LogD (pH = 7.4): 5.314174
• Log P: 5.314534
• 摩尔折射率: 143.4428 cm^3
• 极化性: 55.38983 Å^3
• 极化表面积: 73.36 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: 5.36
• LOG S: -5.22
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5