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

• ChemBase编号: 201859
• 分子式: C14H13NO6
• 平均质量: 291.25612
• 单一同位素质量: 291.07428714
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)O
• InChI: InChI=1S/C14H13NO6/c1-7-9-3-2-8(16)4-11(9)21-14(20)10(7)5-12(17)15-6-13(18)19/h2-4,16H,5-6H2,1H3,(H,15,17)(H,18,19)
• InChIKey: FXFRYINVLOUSLX-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]acetic acid
• IUPAC传统名: [2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164257769
• PubChem CID: 5417232

理论计算性质

• 极化性: 27.36509 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2409546
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0472682
• LogD (pH = 7.4): -3.3982432
• Log P: 0.19378304
• 摩尔折射率: 71.2385 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds