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

• ChemBase编号: 204776
• 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)OC)CC(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-4-11(22-3)15-9(2)10(16(21)23-12(15)5-8)6-13(18)17-7-14(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: BVZFNTCBXORKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260686
• PubChem CID: 1770332

理论计算性质

• Acid pKa: 3.089513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5272475
• LogD (pH = 7.4): -2.6098523
• Log P: 0.8530985
• 摩尔折射率: 80.762 cm^3
• 极化性: 31.010492 Å^3
• 极化表面积: 101.93 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