2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid

• ChemBase编号: 278177
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(noc(c1)C)NC(=O)CCNC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NCCC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C12H19N3O4/c1-3-4-9(12(17)18)13-6-5-11(16)14-10-7-8(2)19-15-10/h7,9,13H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: WHJKTTRUIPGHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid
• IUPAC传统名: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid
• 别名: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid

登记号

• MDL号: MFCD12692154
• PubChem SID: 164334087
• PubChem CID: 43631515

理论计算性质

• Acid pKa: 1.6524752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3425864
• LogD (pH = 7.4): -1.343643
• Log P: -1.3425819
• 摩尔折射率: 70.3634 cm^3
• 极化性: 26.157007 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 227 - 229°C
• 疏水性(logP): -0.357

产品相关信息

• 纯度: 95%