{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(2-methoxyphenyl)methyl]amine

• ChemBase编号: 570689
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1ccccc1OC)c1cscc1
• InChI: InChI=1S/C23H22N2O2S/c1-26-20-8-7-16-11-19(14-24-13-17-5-3-4-6-22(17)27-2)23(25-21(16)12-20)18-9-10-28-15-18/h3-12,15,24H,13-14H2,1-2H3
• InChIKey: FBFZTAAJISSLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(2-methoxyphenyl)methyl]amine
• IUPAC传统名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(2-methoxyphenyl)methyl]amine
• 别名: (2-methoxybenzyl){[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.24
• LOG S: -4.47
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.9931583
• LogD (pH = 7.4): 3.5978823
• Log P: 4.9118977
• 摩尔折射率: 112.6363 cm^3
• 极化性: 46.45912 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1