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

• ChemBase编号: 444369
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1cc(cc(c1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C27H28N2O3S/c1-30-22-8-5-19(6-9-22)27-21(13-20-7-10-25(33-4)15-26(20)29-27)17-28-16-18-11-23(31-2)14-24(12-18)32-3/h5-15,28H,16-17H2,1-4H3
• InChIKey: NTTLKLDQSLJTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine
• 别名: (3,5-dimethoxybenzyl){[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.56385
• LogD (pH = 7.4): 4.0354834
• Log P: 5.6020017
• 摩尔折射率: 134.7526 cm^3
• 极化性: 55.22581 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: 4.93
• LOG S: -5.31
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5