methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 185439
• 分子式: C15H17NO6
• 平均质量: 307.29858
• 单一同位素质量: 307.10558727
• SMILES: C1(C(=O)C(C(CC1=O)(C)C)C(=O)OC)C(=O)c1onc(c1)C
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)CC1(C)C)C(=O)c1onc(c1)C
• InChI: InChI=1S/C15H17NO6/c1-7-5-9(22-16-7)12(18)10-8(17)6-15(2,3)11(13(10)19)14(20)21-4/h5,10-11H,6H2,1-4H3
• InChIKey: HJKRDCAOKQDPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164241349
• PubChem CID: 2834752

理论计算性质

• Acid pKa: 2.1804245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6477105
• LogD (pH = 7.4): -0.6721503
• Log P: 1.1933846
• 摩尔折射率: 75.0449 cm^3
• 极化性: 28.750992 Å^3
• 极化表面积: 103.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds