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

• ChemBase编号: 664762
• 分子式: C28H25ClN2O5
• 平均质量: 504.9615
• 单一同位素质量: 504.14519959
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C)Cc1cc2c(OCO2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C)Cc1ccc3c(c1)OCO3)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C28H25ClN2O5/c1-17(32)31(14-18-7-8-24-26(11-18)36-16-35-24)15-20-13-22-23(33-2)9-10-25(34-3)28(22)30-27(20)19-5-4-6-21(29)12-19/h4-13H,14-16H2,1-3H3
• InChIKey: WKNXYOFVYGYHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9686327
• LogD (pH = 7.4): 4.9686756
• Log P: 4.968676
• 摩尔折射率: 135.6681 cm^3
• 极化性: 55.418953 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.07
• LOG S: -4.14
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5