1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 590919
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1CC(O)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C19H26N2O3/c1-12-13(2)18(23-4)8-7-16(12)19-20-17(14(3)24-19)11-21-9-5-6-15(22)10-21/h7-8,15,22H,5-6,9-11H2,1-4H3
• InChIKey: YIUYOLIRFKKQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7273398
• LogD (pH = 7.4): 2.3991635
• Log P: 2.8069715
• 摩尔折射率: 105.0883 cm^3
• 极化性: 36.854424 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.21
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4