N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 502821
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNC1CCCC1
• InChI: InChI=1S/C23H26N2OS/c1-26-20-10-7-16(8-11-20)23-18(15-24-19-5-3-4-6-19)13-17-9-12-21(27-2)14-22(17)25-23/h7-14,19,24H,3-6,15H2,1-2H3
• InChIKey: VLLZEZIVMHAIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3204966
• LogD (pH = 7.4): 2.8850584
• Log P: 5.5475726
• 摩尔折射率: 113.6268 cm^3
• 极化性: 47.300953 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: 5.24
• LOG S: -4.71
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4