2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 334066
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: n1c(noc1CCNC(=O)CSCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: O=C(NCCc1onc(n1)C(C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-11(2)16-19-15(22-20-16)7-8-18-14(21)10-23-9-12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3,(H,18,21)
• InChIKey: ZYLRKSVSHCSACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.348906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5849295
• LogD (pH = 7.4): 3.5849295
• Log P: 3.5849295
• 摩尔折射率: 94.3903 cm^3
• 极化性: 35.862152 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8