{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 357728
• 分子式: C25H26N2O3S2
• 平均质量: 466.61554
• 单一同位素质量: 466.1384847
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1cc(c(c(c1)OC)OC)OC)c1sccc1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2c2cccs2)SC)cc(c1OC)OC
• InChI: InChI=1S/C25H26N2O3S2/c1-28-21-10-16(11-22(29-2)25(21)30-3)14-26-15-18-12-17-7-8-19(31-4)13-20(17)27-24(18)23-6-5-9-32-23/h5-13,26H,14-15H2,1-4H3
• InChIKey: WXTWKMSPEZIPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: 1-[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]-N-(3,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3774047
• LogD (pH = 7.4): 3.8991234
• Log P: 5.3791494
• 摩尔折射率: 131.6425 cm^3
• 极化性: 53.831894 Å^3
• 极化表面积: 52.61 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.02
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5