2-{[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid

• ChemBase编号: 195574
• 分子式: C20H16O7
• 平均质量: 368.33684
• 单一同位素质量: 368.08960285
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H16O7/c1-11-14-8-7-13(9-16(14)27-20(25)15(11)10-17(21)22)26-18(19(23)24)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: NQHVNLINTKEZCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251484
• PubChem CID: 2954393

理论计算性质

• Acid pKa: 3.0311615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.413685
• LogD (pH = 7.4): -3.9657683
• Log P: 2.859373
• 摩尔折射率: 93.3598 cm^3
• 极化性: 36.26377 Å^3
• 极化表面积: 110.13 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