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

• ChemBase编号: 439211
• 分子式: C24H28FN3O2S
• 平均质量: 441.5614232
• 单一同位素质量: 441.18862637
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1cc(F)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)F)Cc1cc2ccc(cc2nc1N(C)C)SC
• InChI: InChI=1S/C24H28FN3O2S/c1-27(2)23-19(13-17-9-10-21(31-4)15-22(17)26-23)16-28(11-6-12-30-3)24(29)18-7-5-8-20(25)14-18/h5,7-10,13-15H,6,11-12,16H2,1-4H3
• InChIKey: IRRLQOCUSZJOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4773073
• LogD (pH = 7.4): 4.6372814
• Log P: 4.6397705
• 摩尔折射率: 127.09 cm^3
• 极化性: 48.612637 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.02
• LOG S: -6.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6