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

• ChemBase编号: 754216
• 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)c1cocc1)Cc1ccc(cc1)OC)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1c1cc(OC)ccc1OC)Cl
• InChI: InChI=1S/C31H27ClN2O5/c1-36-25-8-4-20(5-9-25)17-34(31(35)22-12-13-39-19-22)18-23-14-21-6-7-24(32)15-28(21)33-30(23)27-16-26(37-2)10-11-29(27)38-3/h4-16,19H,17-18H2,1-3H3
• InChIKey: UVNHXMUSJQITQQ-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-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide
• 别名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.182095
• LogD (pH = 7.4): 6.18219
• Log P: 6.1821914
• 摩尔折射率: 149.5483 cm^3
• 极化性: 59.87853 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.47
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6