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

• ChemBase编号: 450495
• 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)CN1CCC(CC1)c1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-3-27-23-12-8-7-11-21(23)24-25-22(18(2)28-24)17-26-15-13-20(14-16-26)19-9-5-4-6-10-19/h4-12,20H,3,13-17H2,1-2H3
• InChIKey: TVBXIKDVXQBXJY-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}-4-phenylpiperidine
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0300665
• LogD (pH = 7.4): 3.8037617
• Log P: 4.6326632
• 摩尔折射率: 123.0366 cm^3
• 极化性: 44.103954 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: 4.56
• LOG S: -5.29
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4