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

• ChemBase编号: 628179
• 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(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H16ClN3O3/c1-11-19-16(20-24-11)9-10-21(2)17(22)15-8-7-14(23-15)12-5-3-4-6-13(12)18/h3-8H,9-10H2,1-2H3
• InChIKey: LRGZWNDZUILTNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.789856
• LogD (pH = 7.4): 2.789856
• Log P: 2.789856
• 摩尔折射率: 91.0187 cm^3
• 极化性: 34.885647 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: 2.65
• LOG S: -3.98
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5