3-[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)carbamoyl]propanoic acid

• ChemBase编号: 187084
• 分子式: C15H15NO5
• 平均质量: 289.2833
• 单一同位素质量: 289.09502259
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)CCC(=O)O)c(c2)C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CCC(=O)O
• InChI: InChI=1S/C15H15NO5/c1-8-6-15(20)21-12-5-9(2)11(7-10(8)12)16-13(17)3-4-14(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: CILFZGCNSJVUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(4,7-dimethyl-2-oxochromen-6-yl)carbamoyl]propanoic acid

登记号

• PubChem SID: 164242994
• PubChem CID: 875166

理论计算性质

• Acid pKa: 3.770532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07191246
• LogD (pH = 7.4): -1.6169192
• Log P: 1.6587487
• 摩尔折射率: 76.6281 cm^3
• 极化性: 28.44716 Å^3
• 极化表面积: 92.7 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