3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 14787
• 分子式: C12H12N2O4S
• 平均质量: 280.29968
• 单一同位素质量: 280.05177787
• SMILES: C1(C2OC(C1C(=O)O)C=C2)C(=O)Nc1scc(n1)C
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)O2)Nc1scc(n1)C
• InChI: InChI=1S/C12H12N2O4S/c1-5-4-19-12(13-5)14-10(15)8-6-2-3-7(18-6)9(8)11(16)17/h2-4,6-9H,1H3,(H,16,17)(H,13,14,15)
• InChIKey: WJRPHTSFHUPAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(4-Methyl-thiazol-2-ylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD06411476
• PubChem SID: 160978094
• PubChem CID: 3155632

理论计算性质

• Acid pKa: 4.076957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76423794
• LogD (pH = 7.4): -2.4419365
• Log P: 0.67159057
• 摩尔折射率: 67.9658 cm^3
• 极化性: 25.497797 Å^3
• 极化表面积: 88.52 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