N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 761178
• 分子式: C32H28N2O6
• 平均质量: 536.57452
• 单一同位素质量: 536.19473663
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc3c(OCO3)cc1)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)c1ccc3c(c1)OCO3)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C32H28N2O6/c1-20-6-4-7-21-14-23(31(33-30(20)21)26-16-24(36-2)10-12-27(26)37-3)17-34(18-25-8-5-13-38-25)32(35)22-9-11-28-29(15-22)40-19-39-28/h4-16H,17-19H2,1-3H3
• InChIKey: DZFPWVAVWOVZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.7917237
• LogD (pH = 7.4): 5.7924643
• Log P: 5.792474
• 摩尔折射率: 148.9659 cm^3
• 极化性: 59.721874 Å^3
• 极化表面积: 83.26 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: 7
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.79
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6