3-[(4-ethylpiperazin-1-yl)methyl]-7-fluoro-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 834655
• 分子式: C24H28FN3OS
• 平均质量: 425.5620232
• 单一同位素质量: 425.19371175
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F
• InChI: InChI=1S/C24H28FN3OS/c1-2-26-10-12-27(13-11-26)18-20-16-19-8-9-21(25)17-23(19)28(24(20)29)14-15-30-22-6-4-3-5-7-22/h3-9,16-17H,2,10-15,18H2,1H3
• InChIKey: ISVHMNLIEXHZFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9078046
• LogD (pH = 7.4): 2.655567
• Log P: 3.8016164
• 摩尔折射率: 124.3199 cm^3
• 极化性: 47.337944 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.25
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6