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

• ChemBase编号: 391338
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1ccccc1Cl)Cc1onc(n1)C
• InChI: InChI=1S/C17H16ClN3O3/c1-3-21(10-16-19-11(2)20-24-16)17(22)15-9-8-14(23-15)12-6-4-5-7-13(12)18/h4-9H,3,10H2,1-2H3
• InChIKey: KDWQOJDWZRXPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9488597
• LogD (pH = 7.4): 2.9488597
• Log P: 2.9488597
• 摩尔折射率: 91.0679 cm^3
• 极化性: 34.88435 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5