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

• ChemBase编号: 614000
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: n1c(noc1CCNC(=O)C(=O)c1occc1)C1CC1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C13H13N3O4/c17-11(9-2-1-7-19-9)13(18)14-6-5-10-15-12(16-20-10)8-3-4-8/h1-2,7-8H,3-6H2,(H,14,18)
• InChIKey: CHZSATAOXLOQRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.389247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94420284
• LogD (pH = 7.4): 0.9441627
• Log P: 0.9442034
• 摩尔折射率: 68.6442 cm^3
• 极化性: 25.409935 Å^3
• 极化表面积: 98.23 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: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.9
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 6