5-({[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid

• ChemBase编号: 222934
• 分子式: C18H14O8
• 平均质量: 358.29896
• 单一同位素质量: 358.06886741
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C18H14O8/c1-9-12-4-2-10(24-8-11-3-5-14(25-11)17(21)22)6-15(12)26-18(23)13(9)7-16(19)20/h2-6H,7-8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: VGKXMWNZEVDSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid
• IUPAC传统名: 5-({[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylic acid

登记号

• PubChem SID: 164278844
• PubChem CID: 45490580

理论计算性质

• Acid pKa: 2.9507515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5835598
• LogD (pH = 7.4): -5.039774
• Log P: 1.8072641
• 摩尔折射率: 87.0545 cm^3
• 极化性: 33.223907 Å^3
• 极化表面积: 123.27 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