4-(2-methoxyethoxy)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 696734
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: n1c(oc(c1CN1CCC(CC1)OCCOC)C)c1sccc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H24N2O3S/c1-13-15(18-17(22-13)16-4-3-11-23-16)12-19-7-5-14(6-8-19)21-10-9-20-2/h3-4,11,14H,5-10,12H2,1-2H3
• InChIKey: WOFLPEFKNZJIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(2-methoxyethoxy)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.085681364
• LogD (pH = 7.4): 1.5289847
• Log P: 1.8536961
• 摩尔折射率: 101.4481 cm^3
• 极化性: 35.78803 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.36
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6