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

• ChemBase编号: 318597
• 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)CN1CCC(C(O)(C)C)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC(CC1)C(O)(C)C)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-18(13-23-10-8-15(9-11-23)21(2,3)24)22-20(27-14)17-12-16(25-4)6-7-19(17)26-5/h6-7,12,15,24H,8-11,13H2,1-5H3
• InChIKey: YBPNTWYUVMOOPT-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-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propan-2-ol
• 别名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.064482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0654658
• LogD (pH = 7.4): 1.791505
• Log P: 2.3228068
• 摩尔折射率: 115.5649 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: 2.82
• LOG S: -3.33
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6