4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butanoic acid

• ChemBase编号: 188794
• 分子式: C12H15NO5
• 平均质量: 253.2512
• 单一同位素质量: 253.09502259
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C12H15NO5/c1-7-6-10(16)18-8(2)11(7)12(17)13-5-3-4-9(14)15/h6H,3-5H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: LQSYJMCFXMZBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butanoic acid
• IUPAC传统名: 4-[(2,4-dimethyl-6-oxopyran-3-yl)formamido]butanoic acid

登记号

• PubChem SID: 164244704
• PubChem CID: 1558745

理论计算性质

• Acid pKa: 4.4047112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0815326
• LogD (pH = 7.4): -2.8383868
• Log P: 0.04690106
• 摩尔折射率: 64.4537 cm^3
• 极化性: 24.219053 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds