2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase编号: 192710
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)O)c1ccccc1)cc2)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)
• InChIKey: OKVOMJFQVVOHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC传统名: [(3,4-dimethyl-2-oxochromen-7-yl)oxy](phenyl)acetic acid

登记号

• PubChem SID: 164248620
• PubChem CID: 4528046

理论计算性质

• Acid pKa: 3.2390614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4945259
• LogD (pH = 7.4): 0.29673356
• Log P: 3.7350461
• 摩尔折射率: 87.0934 cm^3
• 极化性: 33.84662 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: Rare Derivatives of Natural Compounds