N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-N'-cyclopentylbutanediamide

• ChemBase编号: 778882
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1noc(n1)Cc1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(10-11-18(25)21-15-8-4-5-9-15)20-13-16-22-19(26-23-16)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,24)(H,21,25)
• InChIKey: MGAHSTPZGULYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-N'-cyclopentylbutanediamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-N'-cyclopentylsuccinamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 12.970273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8027831
• LogD (pH = 7.4): 1.802782
• Log P: 1.8027831
• 摩尔折射率: 97.29 cm^3
• 极化性: 36.926086 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8