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

• ChemBase编号: 487568
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c1(nc2c(cc1CN(C(=O)C(C)C)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)C(C)C)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C28H30N2O4/c1-18(2)28(31)30(17-23-10-7-13-34-23)16-21-14-20-9-6-8-19(3)26(20)29-27(21)24-15-22(32-4)11-12-25(24)33-5/h6-15,18H,16-17H2,1-5H3
• InChIKey: GBBXTHGMKZYXLC-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)-2-methylpropanamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.557838
• LogD (pH = 7.4): 5.5585785
• Log P: 5.558588
• 摩尔折射率: 131.7299 cm^3
• 极化性: 53.442226 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5