ethyl 1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 851346
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: c1(C(=O)N2CC(C(=O)OCC)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H24N2O5S/c1-3-25-20(24)14-7-6-10-22(12-14)19(23)16-11-15(27-21-16)13-26-17-8-4-5-9-18(17)28-2/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3
• InChIKey: ZLSWGGGHMQBZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.868374
• LogD (pH = 7.4): 2.868374
• Log P: 2.868374
• 摩尔折射率: 107.4576 cm^3
• 极化性: 40.98012 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.25
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5