2-[(2-methylphenyl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 731801
• 分子式: C14H16F3NO2S
• 平均质量: 319.3425496
• 单一同位素质量: 319.08538442
• SMILES: C(C1CN(C(=O)CSc2c(C)cccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CSc1ccccc1C
• InChI: InChI=1S/C14H16F3NO2S/c1-10-4-2-3-5-11(10)21-9-13(19)18-6-7-20-12(8-18)14(15,16)17/h2-5,12H,6-9H2,1H3
• InChIKey: NMJOWKDIFNMPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-{[(2-methylphenyl)thio]acetyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 18.794842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.718306
• LogD (pH = 7.4): 2.718306
• Log P: 2.718306
• 摩尔折射率: 75.9007 cm^3
• 极化性: 28.523365 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.46
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4