3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 206846
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-5-11(18)15-9(2)10(16(22)23-12(15)6-8)7-13(19)17-4-3-14(20)21/h5-6,18H,3-4,7H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: NDNOYMXWOUXPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164262756
• PubChem CID: 5898270

理论计算性质

• Acid pKa: 3.700927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.85661554
• LogD (pH = 7.4): -2.5490766
• Log P: 0.94421715
• 摩尔折射率: 80.9791 cm^3
• 极化性: 30.942556 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