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

• ChemBase编号: 593703
• 分子式: C16H14ClN3O3S
• 平均质量: 363.81866
• 单一同位素质量: 363.04444
• SMILES: n1c(onc1CNC(=O)CSCc1c(Cl)cccc1)c1occc1
• Canonical SMILES: O=C(NCc1noc(n1)c1ccco1)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3O3S/c17-12-5-2-1-4-11(12)9-24-10-15(21)18-8-14-19-16(23-20-14)13-6-3-7-22-13/h1-7H,8-10H2,(H,18,21)
• InChIKey: RKSXEIJQFKAZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.107453
• LogD (pH = 7.4): 3.107439
• Log P: 3.1074533
• 摩尔折射率: 103.5413 cm^3
• 极化性: 35.7593 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7