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

• ChemBase编号: 630671
• 分子式: C29H27ClN2O5
• 平均质量: 518.98808
• 单一同位素质量: 518.16084965
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)CC)Cc1cc2c(OCO2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)Cl)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H27ClN2O5/c1-4-27(33)32(15-18-8-9-24-26(12-18)37-17-36-24)16-20-14-22-23(34-2)10-11-25(35-3)29(22)31-28(20)19-6-5-7-21(30)13-19/h5-14H,4,15-17H2,1-3H3
• InChIKey: SMUSPHCFXYYJMQ-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}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.6691685
• LogD (pH = 7.4): 5.6692114
• Log P: 5.669212
• 摩尔折射率: 140.295 cm^3
• 极化性: 57.262123 Å^3
• 极化表面积: 70.12 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: 5.6
• LOG S: -4.21
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5