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

• ChemBase编号: 511152
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(oc(C(=O)NCCc2nc(on2)CC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O3/c1-2-16-20-15(21-24-16)9-10-19-17(22)14-8-7-13(23-14)11-5-3-4-6-12(11)18/h3-8H,2,9-10H2,1H3,(H,19,22)
• InChIKey: LHDWHUKEFNJUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.203239
• LogD (pH = 7.4): 3.203239
• Log P: 3.203239
• 摩尔折射率: 90.7489 cm^3
• 极化性: 34.885494 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: 2.9
• LOG S: -4.2
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6