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

• ChemBase编号: 770288
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-3-27-23-14-8-7-13-21(23)24-25-22(18(2)28-24)17-26-15-9-12-20(16-26)19-10-5-4-6-11-19/h4-8,10-11,13-14,20H,3,9,12,15-17H2,1-2H3
• InChIKey: ZQNKPBCNBNRWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7740952
• LogD (pH = 7.4): 3.5104058
• Log P: 4.710617
• 摩尔折射率: 122.9596 cm^3
• 极化性: 44.103237 Å^3
• 极化表面积: 38.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.29
• 极化表面积: 38.5 Å^2