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

• ChemBase编号: 593018
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(nc2c(cc1CN(C(=O)CC)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)CC)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C27H28N2O4/c1-5-25(30)29(17-22-10-7-13-33-22)16-20-14-19-9-6-8-18(2)26(19)28-27(20)23-15-21(31-3)11-12-24(23)32-4/h6-15H,5,16-17H2,1-4H3
• InChIKey: QHURNIDZLBVQKO-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)propanamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 5.0148516
• LogD (pH = 7.4): 5.015592
• Log P: 5.0156016
• 摩尔折射率: 127.1554 cm^3
• 极化性: 51.596478 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.93
• LOG S: -4.47
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0