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

• ChemBase编号: 449622
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: n1c(onc1CNC(=O)C(=O)c1occc1)C1CCCC1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H15N3O4/c18-12(10-6-3-7-20-10)13(19)15-8-11-16-14(21-17-11)9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2,(H,15,19)
• InChIKey: XPBCEDSLPTULLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.675364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5938988
• LogD (pH = 7.4): 1.593691
• Log P: 1.5939014
• 摩尔折射率: 73.1468 cm^3
• 极化性: 27.228832 Å^3
• 极化表面积: 98.23 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.84
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5