N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 582302
• 分子式: C31H26N2O5
• 平均质量: 506.54854
• 单一同位素质量: 506.18417194
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2occc2)cc2c1c(ccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(cc1CN(C(=O)c1ccc3c(c1)OCO3)Cc1ccco1)cccc2C
• InChI: InChI=1S/C31H26N2O5/c1-20-5-3-6-22-15-24(30(32-29(20)22)21-8-11-25(35-2)12-9-21)17-33(18-26-7-4-14-36-26)31(34)23-10-13-27-28(16-23)38-19-37-27/h3-16H,17-19H2,1-2H3
• InChIKey: MSZWIOQMWWIVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.943708
• LogD (pH = 7.4): 5.950063
• Log P: 5.9501452
• 摩尔折射率: 142.5027 cm^3
• 极化性: 57.210243 Å^3

Provided by Chembridge

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 5.11
• LOG S: -6.26