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

• ChemBase编号: 563880
• 分子式: C16H14ClN3O3S
• 平均质量: 363.81866
• 单一同位素质量: 363.04444
• SMILES: n1c(noc1CNC(=O)c1oc(c2c(Cl)cccc2)cc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3O3S/c1-24-9-14-19-15(23-20-14)8-18-16(21)13-7-6-12(22-13)10-4-2-3-5-11(10)17/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: DHSORKXYYWYEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.002141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9152136
• LogD (pH = 7.4): 2.9152136
• Log P: 2.9152136
• 摩尔折射率: 93.9028 cm^3
• 极化性: 36.193283 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6