2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 424561
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(c(o1)C)CN1C(c2ncccc2)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H27N3O2/c1-3-27-22-13-5-4-10-18(22)23-25-20(17(2)28-23)16-26-15-9-7-12-21(26)19-11-6-8-14-24-19/h4-6,8,10-11,13-14,21H,3,7,9,12,15-16H2,1-2H3
• InChIKey: JLNQOZDZLRRUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8329804
• LogD (pH = 7.4): 3.9407315
• Log P: 4.012069
• 摩尔折射率: 120.0718 cm^3
• 极化性: 43.26074 Å^3
• 极化表面积: 51.39 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: 3.41
• LOG S: -4.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4