1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid

• ChemBase编号: 279490
• 分子式: C11H16N2O5S
• 平均质量: 288.32014
• 单一同位素质量: 288.07799262
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1(C(=O)O)CCCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C11H16N2O5S/c1-7-9(8(2)18-12-7)19(16,17)13-11(10(14)15)5-3-4-6-11/h13H,3-6H2,1-2H3,(H,14,15)
• InChIKey: KTWHCWMXWNQQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid
• 别名: 1-(3,5-dimethyl-1,2-oxazole-4-sulfonamido)cyclopentane-1-carboxylic acid

登记号

• MDL号: MFCD12542177
• PubChem SID: 164335400
• PubChem CID: 43163288

理论计算性质

• Acid pKa: 3.3036034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6212654
• LogD (pH = 7.4): -2.9074526
• Log P: 0.55926186
• 摩尔折射率: 66.8334 cm^3
• 极化性: 26.18568 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176 - 178°C
• 疏水性(logP): 1.716

产品相关信息

• 纯度: 95%