(2E)-2-[hydroxy(3-methyl-1,2-oxazol-5-yl)methylidene]-5,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1,3-dione

• ChemBase编号: 209933
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C\1(=C(/c2onc(c2)C)\O)/C(=O)C(c2onc(c2)C)C(CC1=O)(C)C
• Canonical SMILES: Cc1noc(c1)/C(=C\1/C(=O)CC(C(C1=O)c1onc(c1)C)(C)C)/O
• InChI: InChI=1S/C17H18N2O5/c1-8-5-11(23-18-8)14-16(22)13(10(20)7-17(14,3)4)15(21)12-6-9(2)19-24-12/h5-6,14,21H,7H2,1-4H3/b15-13+
• InChIKey: RABDAZTUBMJOTR-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-[hydroxy(3-methyl-1,2-oxazol-5-yl)methylidene]-5,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1,3-dione
• IUPAC传统名: (2E)-2-[hydroxy(3-methyl-1,2-oxazol-5-yl)methylidene]-5,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1,3-dione

登记号

• PubChem SID: 164265843
• PubChem CID: 6216784

理论计算性质

• Acid pKa: 3.1355922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0344743
• LogD (pH = 7.4): -1.596965
• Log P: 1.2175004
• 摩尔折射率: 86.4945 cm^3
• 极化性: 31.96241 Å^3
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds