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

• ChemBase编号: 198093
• 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)OCc1ccc(C(=O)O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H16O7/c1-11-15-7-6-14(8-17(15)27-20(25)16(11)9-18(21)22)26-10-12-2-4-13(5-3-12)19(23)24/h2-8H,9-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: MVMRHBCSDKNBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254003
• PubChem CID: 1752412

理论计算性质

• Acid pKa: 3.3626919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6528707
• LogD (pH = 7.4): -3.6819594
• Log P: 2.8270164
• 摩尔折射率: 94.7861 cm^3
• 极化性: 36.237133 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