N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-4-methylbenzamide

• ChemBase编号: 602885
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1N(C)C)SC
• InChI: InChI=1S/C25H31N3O2S/c1-18-7-9-19(10-8-18)25(29)28(13-6-14-30-4)17-21-15-20-11-12-22(31-5)16-23(20)26-24(21)27(2)3/h7-12,15-16H,6,13-14,17H2,1-5H3
• InChIKey: CFJLDIFMWSHULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8480268
• LogD (pH = 7.4): 5.008001
• Log P: 5.01049
• 摩尔折射率: 131.9148 cm^3
• 极化性: 50.75627 Å^3
• 极化表面积: 45.67 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: 5.3
• LOG S: -5.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6