3-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 201695
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-10-3-4-12(18)9(2)15(10)23-16(22)11(8)7-13(19)17-6-5-14(20)21/h3-4,18H,5-7H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: AGFBGMSPOMHDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164257605
• PubChem CID: 5417226

理论计算性质

• Acid pKa: 3.819271
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.74018747
• LogD (pH = 7.4): -2.3709733
• Log P: 0.94421715
• 摩尔折射率: 80.9791 cm^3
• 极化性: 30.942482 Å^3
• 极化表面积: 112.93 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