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

• ChemBase编号: 391494
• 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)Cc1cscc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1ccsc1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C28H29N3O5S/c1-30(2)28-20(13-21-22(33-3)7-8-24(34-4)27(21)29-28)15-31(26(32)12-19-9-10-37-16-19)14-18-5-6-23-25(11-18)36-17-35-23/h5-11,13,16H,12,14-15,17H2,1-4H3
• InChIKey: PJEJQMRHULFMKR-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.621146
• LogD (pH = 7.4): 4.6484785
• Log P: 4.648839
• 摩尔折射率: 142.6689 cm^3
• 极化性: 55.66876 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.05
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6