1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 530518
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(C(=O)N2CCN(CC2)CCSC)ncoc1C
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C12H19N3O2S/c1-10-11(13-9-17-10)12(16)15-5-3-14(4-6-15)7-8-18-2/h9H,3-8H2,1-2H3
• InChIKey: HUPAOQSDFKNKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8133699
• LogD (pH = 7.4): 0.3541251
• Log P: 0.43802997
• 摩尔折射率: 73.5929 cm^3
• 极化性: 27.698318 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4