4-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid

• ChemBase编号: 208102
• 分子式: C15H15NO6
• 平均质量: 305.2827
• 单一同位素质量: 305.08993721
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NCCCC(=O)O
• InChI: InChI=1S/C15H15NO6/c17-10-3-4-11-9(7-15(21)22-12(11)8-10)6-13(18)16-5-1-2-14(19)20/h3-4,7-8,17H,1-2,5-6H2,(H,16,18)(H,19,20)
• InChIKey: CDSJWJFVBNSPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid
• IUPAC传统名: 4-[2-(7-hydroxy-2-oxochromen-4-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164264012
• PubChem CID: 6216567

理论计算性质

• Acid pKa: 4.045102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1446041
• LogD (pH = 7.4): -2.964402
• Log P: 0.3239065
• 摩尔折射率: 76.3358 cm^3
• 极化性: 29.187962 Å^3
• 极化表面积: 112.93 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