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

• ChemBase编号: 329067
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1CC(O)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C19H26N2O4/c1-12-17(23-3)8-7-15(18(12)24-4)19-20-16(13(2)25-19)11-21-9-5-6-14(22)10-21/h7-8,14,22H,5-6,9-11H2,1-4H3
• InChIKey: ICEOZCYTKBIXPZ-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}piperidin-3-ol
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12352805
• LogD (pH = 7.4): 1.7695168
• Log P: 2.1358788
• 摩尔折射率: 106.5103 cm^3
• 极化性: 37.61826 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: 2.2
• LOG S: -2.6
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5