2-(2-chloro-4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 735846
• 分子式: C14H15ClFN3OS
• 平均质量: 327.8048032
• 单一同位素质量: 327.06083902
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCCSc1nccn1C
• InChI: InChI=1S/C14H15ClFN3OS/c1-19-6-4-18-14(19)21-7-5-17-13(20)8-10-2-3-11(16)9-12(10)15/h2-4,6,9H,5,7-8H2,1H3,(H,17,20)
• InChIKey: YTSSKPBNLFZTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.557145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5565422
• LogD (pH = 7.4): 2.731296
• Log P: 2.7341828
• 摩尔折射率: 83.4816 cm^3
• 极化性: 31.739737 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 1.91
• LOG S: -3.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6