1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one

• ChemBase编号: 6184
• 分子式: C9H15N3O2
• 平均质量: 197.2343
• 单一同位素质量: 197.11642674
• SMILES: N(CC(=O)c1nnc(o1)C(C)(C)C)C
• Canonical SMILES: CNCC(=O)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3
• InChIKey: CLBJJWUUSJAAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
• 别名: 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

登记号

• PubChem SID: 160969609; 99445047
• PubChem CID: 6852124

理论计算性质

JChem

• Acid pKa: 14.720079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5195271
• LogD (pH = 7.4): 0.04358139
• Log P: 0.32092965
• 摩尔折射率: 53.141 cm^3
• 极化性: 19.886644 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -2.24
• 溶解度: 1.14e+00 g/l

详细说明

DrugBank - DB08576

Drug information: experimental