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

• ChemBase编号: 200346
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO6/c1-3-12(15(20)21)17-14(19)7-11-8(2)10-5-4-9(18)6-13(10)23-16(11)22/h4-6,12,18H,3,7H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: FPHRLNBKMDDMRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256256
• PubChem CID: 5924957

理论计算性质

• Acid pKa: 3.3720906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8314822
• LogD (pH = 7.4): -2.2788043
• Log P: 1.2850697
• 摩尔折射率: 80.2564 cm^3
• 极化性: 31.013458 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