2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)carbamoyl]methyl}benzoic acid

• ChemBase编号: 226411
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c12c(NC(=O)Cc3c(C(=O)O)cccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=C(Nc1c(O)ccc2c1oc(=O)cc2C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H15NO6/c1-10-8-16(23)26-18-12(10)6-7-14(21)17(18)20-15(22)9-11-4-2-3-5-13(11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: MFEMODPJBDZEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)carbamoyl]methyl}benzoic acid
• IUPAC传统名: 2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamoyl]methyl}benzoic acid

登记号

• PubChem SID: 164282321
• PubChem CID: 71692352

理论计算性质

• Acid pKa: 3.8513904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4972787
• LogD (pH = 7.4): -0.5063815
• Log P: 3.158822
• 摩尔折射率: 94.6526 cm^3
• 极化性: 35.000225 Å^3
• 极化表面积: 112.93 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