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

• ChemBase编号: 788237
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1oc(nn1)C)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C16H24N4O3S/c1-11-18-19-16(23-11)24-10-14(21)17-12-8-15(22)20(9-12)13-6-4-2-3-5-7-13/h12-13H,2-10H2,1H3,(H,17,21)
• InChIKey: PKHFCVMWWHEHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46108702
• LogD (pH = 7.4): 0.46108714
• Log P: 0.46108717
• 摩尔折射率: 92.3236 cm^3
• 极化性: 35.271847 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.03
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5