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

• ChemBase编号: 596633
• 分子式: C14H16ClN3O2S
• 平均质量: 325.81374
• 单一同位素质量: 325.06517545
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCCSc1nccn1C
• InChI: InChI=1S/C14H16ClN3O2S/c1-18-8-6-17-14(18)21-9-7-16-13(20)12(19)10-2-4-11(15)5-3-10/h2-6,8,12,19H,7,9H2,1H3,(H,16,20)
• InChIKey: AVIZCRFWLWUJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.410208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6986817
• LogD (pH = 7.4): 1.8734317
• Log P: 1.8763224
• 摩尔折射率: 84.6034 cm^3
• 极化性: 32.6561 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6