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

• ChemBase编号: 205595
• 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)NC(C(=O)O)CC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C17H19NO6/c1-4-11(16(21)22)18-14(20)7-10-9(3)15-12(19)5-8(2)6-13(15)24-17(10)23/h5-6,11,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: ONHYJFDFHCXDJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261505
• PubChem CID: 5905785

理论计算性质

• Acid pKa: 3.2301557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4533812
• LogD (pH = 7.4): -1.8297037
• Log P: 1.7984911
• 摩尔折射率: 85.2976 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: 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