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

• ChemBase编号: 779075
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: o1c(nnc1C)SCC(=O)NC12CC3(CC(C1)CC(C2)C3)CC
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)NC(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C17H25N3O2S/c1-3-16-5-12-4-13(6-16)8-17(7-12,10-16)18-14(21)9-23-15-20-19-11(2)22-15/h12-13H,3-10H2,1-2H3,(H,18,21)
• InChIKey: GJFSTZNAUGCTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyladamantan-1-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(3-ethyladamantan-1-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(3-ethyl-1-adamantyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.773727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8096224
• LogD (pH = 7.4): 1.8096224
• Log P: 1.8096225
• 摩尔折射率: 91.3005 cm^3
• 极化性: 35.119225 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.98
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5