[2-(cyclohex-1-en-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 718927
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCC1=CCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCC1=CCCCC1)c1cscc1
• InChI: InChI=1S/C23H26N2OS/c1-26-21-8-7-18-13-20(15-24-11-9-17-5-3-2-4-6-17)23(25-22(18)14-21)19-10-12-27-16-19/h5,7-8,10,12-14,16,24H,2-4,6,9,11,15H2,1H3
• InChIKey: QNVTYKGJZVLSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(1-cyclohexen-1-yl)-N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2005074
• LogD (pH = 7.4): 2.8935733
• Log P: 5.4204144
• 摩尔折射率: 112.8335 cm^3
• 极化性: 46.304173 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.86
• LOG S: -5.4
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6