2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 121335
• 分子式: C10H12N2O3S
• 平均质量: 240.27888
• 单一同位素质量: 240.05686325
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1nccs1
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1nccs1
• InChI: InChI=1S/C10H12N2O3S/c1-10(2)5(6(10)8(14)15)7(13)12-9-11-3-4-16-9/h3-6H,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: LYWNCSZRGOAWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-3-(thiazol-2-ylcarbamoyl)cyclopropanecarboxylic acid

登记号

• PubChem SID: 162215688
• PubChem CID: 64835172

理论计算性质

• Acid pKa: 4.003408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36276808
• LogD (pH = 7.4): -2.0137885
• Log P: 1.143606
• 摩尔折射率: 58.2655 cm^3
• 极化性: 22.1379 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