N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 709579
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)C1CCCCCC1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-11-14(19-23-18-11)9-15(21)17-12-8-16(22)20(10-12)13-6-4-2-3-5-7-13/h12-13H,2-10H2,1H3,(H,17,21)
• InChIKey: VRHHIZITRPBGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.931599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62128013
• LogD (pH = 7.4): 0.6212802
• Log P: 0.6212802
• 摩尔折射率: 84.3906 cm^3
• 极化性: 32.183334 Å^3
• 极化表面积: 88.33 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: 2.0
• LOG S: -2.57
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4