N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-4,4,4-trifluoro-N-(2-hydroxyethyl)butanamide

• ChemBase编号: 674139
• 分子式: C14H17ClF3NO2S
• 平均质量: 355.8034896
• 单一同位素质量: 355.06206213
• SMILES: C(CCC(=O)N(CCSc1ccc(Cl)cc1)CCO)(F)(F)F
• Canonical SMILES: OCCN(C(=O)CCC(F)(F)F)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClF3NO2S/c15-11-1-3-12(4-2-11)22-10-8-19(7-9-20)13(21)5-6-14(16,17)18/h1-4,20H,5-10H2
• InChIKey: MHKOYYIKCWDICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-4,4,4-trifluoro-N-(2-hydroxyethyl)butanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-4,4,4-trifluoro-N-(2-hydroxyethyl)butanamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-4,4,4-trifluoro-N-(2-hydroxyethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.574214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.836525
• LogD (pH = 7.4): 2.8365252
• Log P: 2.8365252
• 摩尔折射率: 82.4187 cm^3
• 极化性: 31.186592 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8