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

• ChemBase编号: 467918
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1c(onc1CNC(=O)c1oc2c(c1)cccc2)C1CCCC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H17N3O3/c21-16(14-9-12-7-3-4-8-13(12)22-14)18-10-15-19-17(23-20-15)11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6,10H2,(H,18,21)
• InChIKey: LELAEMDRBZEIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.642867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9176917
• LogD (pH = 7.4): 2.9176896
• Log P: 2.9176917
• 摩尔折射率: 84.533 cm^3
• 极化性: 32.50047 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 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: -3.95
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4