1-(2-chloroprop-2-en-1-yl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 739969
• 分子式: C24H25ClFN3OS
• 平均质量: 457.9912032
• 单一同位素质量: 457.13908934
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN1CCN(c2ccc(cc2)F)CC1)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H25ClFN3OS/c1-17(25)15-29-23-14-22(31-2)8-3-18(23)13-19(24(29)30)16-27-9-11-28(12-10-27)21-6-4-20(26)5-7-21/h3-8,13-14H,1,9-12,15-16H2,2H3
• InChIKey: GEKSSCYNJWYCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.678611
• LogD (pH = 7.4): 4.3517575
• Log P: 4.761906
• 摩尔折射率: 129.6565 cm^3
• 极化性: 48.537235 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.9
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5