N'-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)butanediamide

• ChemBase编号: 704221
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nnc(o1)CC)CN(C(=O)CCC(=O)NC1CCCC1)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCC(=O)NC1CCCC1)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-15-19-20-16(24-15)11-21(12(2)3)17(23)10-9-14(22)18-13-7-5-6-8-13/h12-13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: OOMXDAJKEIGSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylsuccinamide
• 别名: N'-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.011094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3894246
• LogD (pH = 7.4): 0.3894247
• Log P: 0.3894247
• 摩尔折射率: 91.3849 cm^3
• 极化性: 34.72307 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.09
• LOG S: -3.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8