2-(1H-imidazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide

• ChemBase编号: 377820
• 分子式: C13H12F3N3OS
• 平均质量: 315.3140896
• 单一同位素质量: 315.06531768
• SMILES: c1(c2c(C(=O)NCCSC(F)(F)F)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H12F3N3OS/c14-13(15,16)21-8-7-19-12(20)10-4-2-1-3-9(10)11-17-5-6-18-11/h1-6H,7-8H2,(H,17,18)(H,19,20)
• InChIKey: DMPKANCJGGLIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-{2-[(trifluoromethyl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.355665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.520512
• LogD (pH = 7.4): 3.0677538
• Log P: 3.0867407
• 摩尔折射率: 85.442 cm^3
• 极化性: 28.153606 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.75
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6