5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 802543
• 分子式: C10H14N2O5
• 平均质量: 242.22856
• 单一同位素质量: 242.09027156
• SMILES: o1nc(cc1CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(c1)C(=O)O
• InChI: InChI=1S/C10H14N2O5/c1-10(2,3)16-9(15)11-5-6-4-7(8(13)14)12-17-6/h4H,5H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: FOYQJZMQGBWPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-{[(tert-butoxycarbonyl)amino]methyl}-1,2-oxazole-3-carboxylic acid
• 别名: 5-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)ISOXAZOLE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.9056077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6811996
• LogD (pH = 7.4): -2.2915947
• Log P: 0.9190914
• 摩尔折射率: 57.6081 cm^3
• 极化性: 21.816662 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%