2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]acetamide

• ChemBase编号: 781266
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: c1(onc(c1)CC)C(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)CSCc1ccccc1Cl)C
• InChI: InChI=1S/C16H19ClN2O2S/c1-3-13-8-15(21-19-13)11(2)18-16(20)10-22-9-12-6-4-5-7-14(12)17/h4-8,11H,3,9-10H2,1-2H3,(H,18,20)
• InChIKey: HVNZIWNSVIJCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[1-(3-ethylisoxazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.131493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2891996
• LogD (pH = 7.4): 3.2891958
• Log P: 3.289203
• 摩尔折射率: 90.8787 cm^3
• 极化性: 34.87258 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 3.21
• LOG S: -4.41
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7