N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide

• ChemBase编号: 394649
• 分子式: C32H30N2O4
• 平均质量: 506.5916
• 单一同位素质量: 506.22055745
• SMILES: c1(nc2c(cc1CN(C(=O)c1ccc(cc1)C)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)c1ccc(cc1)C)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C32H30N2O4/c1-21-10-12-23(13-11-21)32(35)34(20-27-9-6-16-38-27)19-25-17-24-8-5-7-22(2)30(24)33-31(25)28-18-26(36-3)14-15-29(28)37-4/h5-18H,19-20H2,1-4H3
• InChIKey: ZTXWEDJMBOPAMW-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)-4-methylbenzamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.6819115
• LogD (pH = 7.4): 6.6826525
• Log P: 6.6826615
• 摩尔折射率: 148.2402 cm^3
• 极化性: 59.07382 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: 5.31
• LOG S: -7.18
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6