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

• ChemBase编号: 594255
• 分子式: C26H32N2O2S
• 平均质量: 436.60948
• 单一同位素质量: 436.21844927
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C26H32N2O2S/c1-18(2)26(29)28(12-7-13-30-4)17-22-15-20-10-11-23(31-5)16-24(20)27-25(22)21-9-6-8-19(3)14-21/h6,8-11,14-16,18H,7,12-13,17H2,1-5H3
• InChIKey: SEVQJTIWJWVWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• 别名: N-(3-methoxypropyl)-2-methyl-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): 5.728453
• LogD (pH = 7.4): 5.730387
• Log P: 5.730412
• 摩尔折射率: 130.4678 cm^3
• 极化性: 53.115707 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: 5.15
• LOG S: -5.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6