5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 283618
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(c(c(on1)C)CN1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C11H17N3O3/c1-8-9(10(11(15)16)12-17-8)7-14-5-3-13(2)4-6-14/h3-7H2,1-2H3,(H,15,16)
• InChIKey: BFBSLIQOBZYTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• 别名: 5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

登记号

• MDL号: MFCD08701330
• PubChem SID: 180669149
• PubChem CID: 23006325

理论计算性质

• Acid pKa: 3.7289062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3439837
• LogD (pH = 7.4): -2.4495304
• Log P: -2.34347
• 摩尔折射率: 64.1267 cm^3
• 极化性: 23.848616 Å^3
• 极化表面积: 69.81 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

• 疏水性(logP): -1.696

产品相关信息

• 纯度: 95%