N'-cycloheptyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]butanediamide

• ChemBase编号: 443740
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1C)C(NC(=O)CCC(=O)NC1CCCCCC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-3-14(17-18-12(2)21-24-17)20-16(23)11-10-15(22)19-13-8-6-4-5-7-9-13/h13-14H,3-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: QGCGUHYAMKSHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]butanediamide
• IUPAC传统名: N'-cycloheptyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]succinamide
• 别名: N-cycloheptyl-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.539189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8548489
• LogD (pH = 7.4): 1.8548461
• Log P: 1.854849
• 摩尔折射率: 90.788 cm^3
• 极化性: 34.722836 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.95
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7