3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

• ChemBase编号: 120058
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCC(=O)O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1cc2c(cc1O)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
• InChIKey: ANHFSWPHLAPWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
• IUPAC传统名: 3-(7-hydroxy-2-oxo-4-phenylchromen-6-yl)propanoic acid
• 别名: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

登记号

• PubChem SID: 162214411
• PubChem CID: 39878531

理论计算性质

• Acid pKa: 3.653643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1480527
• LogD (pH = 7.4): -0.55390745
• Log P: 2.9953098
• 摩尔折射率: 92.9908 cm^3
• 极化性: 31.934975 Å^3
• 极化表面积: 83.83 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