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

• ChemBase编号: 183097
• 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(cc2OCC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C18H14O5/c1-11-7-14(22-10-16(19)20)18-13(12-5-3-2-4-6-12)9-17(21)23-15(18)8-11/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: DBWBRDFFOYXFSR-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]acetic acid
• IUPAC传统名: [(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]acetic acid

登记号

• PubChem SID: 164239007
• PubChem CID: 782882

理论计算性质

• Acid pKa: 3.398509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9612919
• LogD (pH = 7.4): -0.35300043
• Log P: 3.0502915
• 摩尔折射率: 92.6903 cm^3
• 极化性: 31.933563 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

• 分类: Derivatives & analogs of Natural Compounds