2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase编号: 202076
• 分子式: C15H15NO6
• 平均质量: 305.2827
• 单一同位素质量: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C15H15NO6/c1-8-10-4-3-9(17)5-12(10)22-15(21)11(8)6-13(18)16(2)7-14(19)20/h3-5,17H,6-7H2,1-2H3,(H,19,20)
• InChIKey: WTCOHXSDLNQRSD-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)-N-methylacetamido]acetic acid
• IUPAC传统名: [2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

登记号

• PubChem SID: 164257986
• PubChem CID: 5417235

理论计算性质

• Acid pKa: 3.332178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7371315
• LogD (pH = 7.4): -3.1556995
• Log P: 0.4174591
• 摩尔折射率: 76.1352 cm^3
• 极化性: 29.188131 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4
• 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