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

• ChemBase编号: 851115
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1cscc1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C17H24N2O2S/c1-13-16(18-17(21-13)14-7-10-22-12-14)11-19-8-4-3-5-15(19)6-9-20-2/h7,10,12,15H,3-6,8-9,11H2,1-2H3
• InChIKey: SZWOXAJDLBAOGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.056284096
• LogD (pH = 7.4): 1.8189214
• Log P: 2.8658967
• 摩尔折射率: 99.8661 cm^3
• 极化性: 35.076042 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.51
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5