2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]propanoic acid

• ChemBase编号: 183590
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)c1ccccc1
• Canonical SMILES: OC(=O)C(Oc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1)C
• InChI: InChI=1S/C19H16O5/c1-11-8-15(23-12(2)19(21)22)18-14(13-6-4-3-5-7-13)10-17(20)24-16(18)9-11/h3-10,12H,1-2H3,(H,21,22)
• InChIKey: HEYIRNNMPLLLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]propanoic acid

登记号

• PubChem SID: 164239500
• PubChem CID: 3779513

理论计算性质

• Acid pKa: 3.4250193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5554254
• LogD (pH = 7.4): 0.2226013
• Log P: 3.619056
• 摩尔折射率: 97.1842 cm^3
• 极化性: 33.770287 Å^3
• 极化表面积: 72.83 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

• 简要说明: 2 Conformers (5:2)
• 分类: Derivatives & analogs of Natural Compounds