N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-4-methylbenzamide

• ChemBase编号: 541792
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCCOC)cc2c1cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C30H32N2O3/c1-21-10-12-23(13-11-21)30(33)32(16-7-17-34-3)20-25-18-24-14-15-26(35-4)19-28(24)31-29(25)27-9-6-5-8-22(27)2/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3
• InChIKey: MIFWYADXMRKWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-4-methylbenzamide
• IUPAC传统名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-4-methylbenzamide
• 别名: N-{[7-methoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.061898
• LogD (pH = 7.4): 6.0685124
• Log P: 6.0685973
• 摩尔折射率: 140.6824 cm^3
• 极化性: 56.352905 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.92
• LOG S: -7.74
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7