N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 709947
• 分子式: C31H27ClN2O5
• 平均质量: 543.00948
• 单一同位素质量: 542.16084965
• SMILES: c1(nc2c(cc1CN(C(=O)c1occc1)Cc1ccc(cc1)OC)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1cc(OC)ccc1OC)Cl
• InChI: InChI=1S/C31H27ClN2O5/c1-36-24-10-6-20(7-11-24)18-34(31(35)29-5-4-14-39-29)19-22-15-21-8-9-23(32)16-27(21)33-30(22)26-17-25(37-2)12-13-28(26)38-3/h4-17H,18-19H2,1-3H3
• InChIKey: OSCWNNLMPUEMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
• 别名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-furamide

理论计算性质

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: 5.0
• LOG S: -5.62

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.102096
• LogD (pH = 7.4): 6.102191
• Log P: 6.1021924
• 摩尔折射率: 149.4258 cm^3
• 极化性: 59.882023 Å^3
• 极化表面积: 74.03 Å^2