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

• ChemBase编号: 535495
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(oc(c1CN1CC(C(=O)O)NCC1)C)c1sccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C14H17N3O3S/c1-9-10(16-13(20-9)12-3-2-6-21-12)7-17-5-4-15-11(8-17)14(18)19/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: RSLMXHRSWYTCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-2-carboxylic acid
• 别名: 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: 1.0461085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3790781
• LogD (pH = 7.4): -1.384209
• Log P: -1.3789451
• 摩尔折射率: 88.5144 cm^3
• 极化性: 30.95193 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.33
• LOG S: -4.65
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4