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

• ChemBase编号: 767474
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CO)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H28N2O3/c1-13-14(2)19(24-4)6-5-17(13)20-21-18(15(3)25-20)11-22-9-7-16(12-23)8-10-22/h5-6,16,23H,7-12H2,1-4H3
• InChIKey: WXLGHGJXLVVXHJ-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-4-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57025033
• LogD (pH = 7.4): 2.2918684
• Log P: 2.8101692
• 摩尔折射率: 110.1271 cm^3
• 极化性: 38.696495 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.5
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5