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

• ChemBase编号: 199476
• 分子式: C16H16N2O7
• 平均质量: 348.30744
• 单一同位素质量: 348.09575086
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O7/c1-8-10-3-2-9(19)4-12(10)25-16(24)11(8)5-13(20)17-6-14(21)18-7-15(22)23/h2-4,19H,5-7H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: GKIPXLVEEIQFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255386
• PubChem CID: 5897656

理论计算性质

• Acid pKa: 3.5949044
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.8140736
• LogD (pH = 7.4): -4.41038
• Log P: -0.9115002
• 摩尔折射率: 84.042 cm^3
• 极化性: 32.31863 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 6
• 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