ethyl 4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-amido}piperidine-1-carboxylate

• ChemBase编号: 582653
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H25N3O5S/c1-3-26-20(25)23-10-8-14(9-11-23)21-19(24)16-12-15(28-22-16)13-27-17-6-4-5-7-18(17)29-2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,24)
• InChIKey: WDNQZDWUPVCJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-amido}piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.30069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1427774
• LogD (pH = 7.4): 2.1427727
• Log P: 2.1427777
• 摩尔折射率: 110.9098 cm^3
• 极化性: 42.134174 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 2.36
• LOG S: -6.35
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5