1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 638200
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(oc(c1CN1CC(N(CC1)C)C(=O)O)C)c1sccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-10-11(16-14(21-10)13-4-3-7-22-13)8-18-6-5-17(2)12(9-18)15(19)20/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: GYHPYQYGJMVDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6249368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99761814
• LogD (pH = 7.4): -1.3906628
• Log P: -1.001988
• 摩尔折射率: 93.8091 cm^3
• 极化性: 32.784615 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.37
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4