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

• ChemBase编号: 741121
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: c1(n(ccn1)C)C(CNC(=O)CSCc1c(Cl)cccc1)O
• Canonical SMILES: O=C(NCC(c1nccn1C)O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O2S/c1-19-7-6-17-15(19)13(20)8-18-14(21)10-22-9-11-4-2-3-5-12(11)16/h2-7,13,20H,8-10H2,1H3,(H,18,21)
• InChIKey: UTWHQCKXTITRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1048968
• LogD (pH = 7.4): 1.4487823
• Log P: 1.4564021
• 摩尔折射率: 89.1381 cm^3
• 极化性: 34.49374 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7