N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-methoxybenzamide

• ChemBase编号: 595844
• 分子式: C32H30N2O5
• 平均质量: 522.591
• 单一同位素质量: 522.21547207
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc(OC)ccc1)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2cccc(c2nc1c1cc(OC)ccc1OC)C)Cc1ccco1
• InChI: InChI=1S/C32H30N2O5/c1-21-8-5-9-22-16-24(31(33-30(21)22)28-18-26(37-3)13-14-29(28)38-4)19-34(20-27-12-7-15-39-27)32(35)23-10-6-11-25(17-23)36-2/h5-18H,19-20H2,1-4H3
• InChIKey: DYIBTVKZDWQRTR-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)-3-methoxybenzamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-methoxybenzamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-methoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.010819
• LogD (pH = 7.4): 6.0115595
• Log P: 6.011569
• 摩尔折射率: 149.6622 cm^3
• 极化性: 59.800224 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: 5.03
• LOG S: -6.27
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6