{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(2-methylpropyl)amine

• ChemBase编号: 741028
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNCC(C)C
• InChI: InChI=1S/C22H26N2O/c1-15(2)13-23-14-19-12-18-6-5-16(3)11-21(18)24-22(19)17-7-9-20(25-4)10-8-17/h5-12,15,23H,13-14H2,1-4H3
• InChIKey: SQXHACUKYWNVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(2-methylpropyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(2-methylpropyl)amine
• 别名: N-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-2-methyl-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.093326
• LogD (pH = 7.4): 2.6282122
• Log P: 5.322378
• 摩尔折射率: 103.2401 cm^3
• 极化性: 43.110172 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.17
• LOG S: -4.4
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4