1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperidin-3-ol

• ChemBase编号: 648564
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CC(O)(CCC1)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-5-20(23)9-6-10-22(13-20)12-17-14(2)26-19(21-17)16-11-15(24-3)7-8-18(16)25-4/h7-8,11,23H,5-6,9-10,12-13H2,1-4H3
• InChIKey: IOPGSTVDVHHKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.038701236
• LogD (pH = 7.4): 1.7251153
• Log P: 2.4255564
• 摩尔折射率: 110.6313 cm^3
• 极化性: 39.535458 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.37
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6