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

• ChemBase编号: 367892
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1CC(C(O)(C)C)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCCC(C1)C(O)(C)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-18(13-23-10-6-7-15(12-23)21(2,3)24)22-20(27-14)17-11-16(25-4)8-9-19(17)26-5/h8-9,11,15,24H,6-7,10,12-13H2,1-5H3
• InChIKey: KLYNTILUAOVLTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28949633
• LogD (pH = 7.4): 1.4845449
• Log P: 2.3643637
• 摩尔折射率: 115.4661 cm^3
• 极化性: 41.37601 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: 2.78
• LOG S: -3.3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6