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

• ChemBase编号: 746027
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: n1c(c(CN(C(=O)C)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C24H28N2O2S/c1-17-7-5-8-20(13-17)24-21(16-26(18(2)27)11-6-12-28-3)14-19-9-10-22(29-4)15-23(19)25-24/h5,7-10,13-15H,6,11-12,16H2,1-4H3
• InChIKey: ZIJKNVWVDXUCIM-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}acetamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• 别名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.484931
• LogD (pH = 7.4): 4.4868655
• Log P: 4.48689
• 摩尔折射率: 121.2664 cm^3
• 极化性: 49.42191 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6