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

• ChemBase编号: 485220
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N2CC(CCC2)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H22N2O3S/c1-13-6-5-9-20(11-13)18(21)15-10-14(23-19-15)12-22-16-7-3-4-8-17(16)24-2/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3
• InChIKey: BCUJGALTCWGBHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.351993
• LogD (pH = 7.4): 3.351993
• Log P: 3.351993
• 摩尔折射率: 96.3256 cm^3
• 极化性: 36.485497 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4