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

• ChemBase编号: 207664
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(19)16-10(2)11(17(23)24-13(16)7-9)8-14(20)18-5-3-4-15(21)22/h6-7,19H,3-5,8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: VGNFBTTWCRUTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263574
• PubChem CID: 5913264

理论计算性质

• Acid pKa: 3.8117251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46090204
• LogD (pH = 7.4): -2.2122653
• Log P: 1.2328783
• 摩尔折射率: 85.7341 cm^3
• 极化性: 32.769474 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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