{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 750549
• 分子式: C24H24N2OS
• 平均质量: 388.52516
• 单一同位素质量: 388.1609344
• SMILES: n1c(c(cc2c1cc(cc2)C)CNC(c1sccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNC(c1cccs1)C
• InChI: InChI=1S/C24H24N2OS/c1-16-6-7-19-14-20(15-25-17(2)23-5-4-12-28-23)24(26-22(19)13-16)18-8-10-21(27-3)11-9-18/h4-14,17,25H,15H2,1-3H3
• InChIKey: GHCYTFLLXIMCEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1016881
• LogD (pH = 7.4): 4.5865455
• Log P: 6.1320047
• 摩尔折射率: 115.4172 cm^3
• 极化性: 47.592484 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: 4.82
• LOG S: -5.07
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5