N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 591017
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1oc(nn1)CC)C1CCCCCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-15-19-20-17(24-15)25-11-14(22)18-12-9-16(23)21(10-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H,18,22)
• InChIKey: KCCWIMICWZTEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1616229
• LogD (pH = 7.4): 1.161623
• Log P: 1.161623
• 摩尔折射率: 96.9505 cm^3
• 极化性: 37.10141 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5