2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 207015
• 分子式: C14H12ClNO6
• 平均质量: 325.70118
• 单一同位素质量: 325.03531479
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)O
• InChI: InChI=1S/C14H12ClNO6/c1-6-7-2-9(15)10(17)4-11(7)22-14(21)8(6)3-12(18)16-5-13(19)20/h2,4,17H,3,5H2,1H3,(H,16,18)(H,19,20)
• InChIKey: HOIBOVQFQKRSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164262925
• PubChem CID: 5780722

理论计算性质

• Acid pKa: 3.125411
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6251048
• LogD (pH = 7.4): -3.826694
• Log P: 0.7978277
• 摩尔折射率: 76.0433 cm^3
• 极化性: 29.332651 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds