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

• ChemBase编号: 668468
• 分子式: C20H21N3O3S2
• 平均质量: 415.52904
• 单一同位素质量: 415.10243355
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C20H21N3O3S2/c1-27-18-8-3-2-7-17(18)25-13-14-12-15(22-26-14)20(24)23-10-5-4-6-16(23)19-21-9-11-28-19/h2-3,7-9,11-12,16H,4-6,10,13H2,1H3
• InChIKey: XLZVCRNHMQTGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6552439
• LogD (pH = 7.4): 3.6554067
• Log P: 3.6554089
• 摩尔折射率: 110.7473 cm^3
• 极化性: 42.048294 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5