N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 342702
• 分子式: C25H30N2O2S
• 平均质量: 422.5829
• 单一同位素质量: 422.20279921
• SMILES: n1c(c(CN(C(=O)CC)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)CC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C25H30N2O2S/c1-5-24(28)27(12-7-13-29-3)17-21-15-19-10-11-22(30-4)16-23(19)26-25(21)20-9-6-8-18(2)14-20/h6,8-11,14-16H,5,7,12-13,17H2,1-4H3
• InChIKey: LVOOQGUSUZEUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.185467
• LogD (pH = 7.4): 5.1874013
• Log P: 5.187426
• 摩尔折射率: 125.8933 cm^3
• 极化性: 51.268803 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6