7-fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 509925
• 分子式: C24H28FN3O2S
• 平均质量: 441.5614232
• 单一同位素质量: 441.18862637
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F
• InChI: InChI=1S/C24H28FN3O2S/c25-21-7-6-19-16-20(18-27-10-8-26(9-11-27)12-14-29)24(30)28(23(19)17-21)13-15-31-22-4-2-1-3-5-22/h1-7,16-17,29H,8-15,18H2
• InChIKey: DMPOSVZVRIPRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• 别名: 7-fluoro-3-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19836438
• LogD (pH = 7.4): 1.9705594
• Log P: 2.7547064
• 摩尔折射率: 125.8636 cm^3
• 极化性: 47.956367 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.04
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 8