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

• ChemBase编号: 837095
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O4S/c1-31-23-12-6-5-11-22(23)29-17-20-14-21(25-30-20)24(27)26-13-7-10-19(15-26)28-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,14,19H,7,10,13,15-17H2,1H3
• InChIKey: FDFFEDMRUDFOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.279716
• LogD (pH = 7.4): 4.279716
• Log P: 4.279716
• 摩尔折射率: 122.5793 cm^3
• 极化性: 46.76025 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -6.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7