6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 121336
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: N(C(=O)C1C(C(=O)O)CC=CC1)c1nccs1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)Nc1nccs1
• InChI: InChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)
• InChIKey: TTYCDMFAARNYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• 别名: 6-(thiazol-2-ylcarbamoyl)cyclohex-3-enecarboxylic acid

登记号

• PubChem SID: 162215689
• PubChem CID: 4445031

理论计算性质

• Acid pKa: 4.072968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08862813
• LogD (pH = 7.4): -1.5876776
• Log P: 1.528324
• 摩尔折射率: 64.1614 cm^3
• 极化性: 23.705454 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true