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

• ChemBase编号: 656133
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H16ClN3O3/c1-10(18-21-16(22-25-18)11-6-7-11)20-17(23)15-9-8-14(24-15)12-4-2-3-5-13(12)19/h2-5,8-11H,6-7H2,1H3,(H,20,23)
• InChIKey: KIQRPCXOENRQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6031816
• LogD (pH = 7.4): 3.6031816
• Log P: 3.6031816
• 摩尔折射率: 93.3157 cm^3
• 极化性: 35.999565 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5