3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 10910
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: C(=O)(C1C2C=CC(C1C(=O)O)C2)Nc1c(O)cccc1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)Nc1ccccc1O
• InChI: InChI=1S/C15H15NO4/c17-11-4-2-1-3-10(11)16-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13,17H,7H2,(H,16,18)(H,19,20)
• InChIKey: ZSIOTNRWXQEMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(2-Hydroxy-phenylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD06799404
• PubChem SID: 160974217
• PubChem CID: 3133169

理论计算性质

• Acid pKa: 4.0147023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.05187139
• LogD (pH = 7.4): -1.6205317
• Log P: 1.5474596
• 摩尔折射率: 74.1546 cm^3
• 极化性: 27.556286 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false