7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 336818
• 分子式: C24H23FN2OS2
• 平均质量: 438.5806232
• 单一同位素质量: 438.12358359
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F)Cc1cscc1
• InChI: InChI=1S/C24H23FN2OS2/c1-26(15-18-9-11-29-17-18)16-20-13-19-7-8-21(25)14-23(19)27(24(20)28)10-12-30-22-5-3-2-4-6-22/h2-9,11,13-14,17H,10,12,15-16H2,1H3
• InChIKey: CYEUUIDLCQDDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• 别名: 7-fluoro-3-{[methyl(3-thienylmethyl)amino]methyl}-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6380303
• LogD (pH = 7.4): 4.4018846
• Log P: 5.102604
• 摩尔折射率: 125.2396 cm^3
• 极化性: 47.411793 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.2
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 8