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

• ChemBase编号: 521883
• 分子式: C25H29FN2O2S
• 平均质量: 440.5733632
• 单一同位素质量: 440.1933774
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CNC1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccc2c(c1)n(CCSc1ccccc1)c(=O)c(c2)CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29FN2O2S/c1-25(2)16-21(10-12-30-25)27-17-19-14-18-8-9-20(26)15-23(18)28(24(19)29)11-13-31-22-6-4-3-5-7-22/h3-9,14-15,21,27H,10-13,16-17H2,1-2H3
• InChIKey: CPDVWKUZAOMSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-fluoro-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-fluoro-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• 别名: 3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]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: 1
• LogD (pH = 5.5): 0.76690066
• LogD (pH = 7.4): 2.1040223
• Log P: 3.8729787
• 摩尔折射率: 125.759 cm^3
• 极化性: 48.34285 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.11
• LOG S: -5.87
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7