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

• ChemBase编号: 854954
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(nnc(o1)C)C(NC(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C16H14ClN3O3/c1-9(16-20-19-10(2)22-16)18-15(21)14-8-7-13(23-14)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H,18,21)
• InChIKey: ABLLIHABBPEMGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7499882
• LogD (pH = 7.4): 1.7499882
• Log P: 1.7499882
• 摩尔折射率: 86.0423 cm^3
• 极化性: 33.051205 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4