1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidin-3-ol

• ChemBase编号: 355231
• 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)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C20H28N2O4/c1-13-17(24-4)8-7-15(18(13)25-5)19-21-16(14(2)26-19)11-22-10-6-9-20(3,23)12-22/h7-8,23H,6,9-12H2,1-5H3
• InChIKey: OCCABEDJKUJGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1074052
• LogD (pH = 7.4): 1.8454298
• Log P: 2.4164555
• 摩尔折射率: 111.1485 cm^3
• 极化性: 39.458035 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.16
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5