(3R)-1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 559783
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](CC1)O)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H17ClN2O2/c1-10-14(9-18-7-6-11(19)8-18)17-15(20-10)12-4-2-3-5-13(12)16/h2-5,11,19H,6-9H2,1H3/t11-/m1/s1
• InChIKey: APNWBDJDQGWVFD-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.019325873
• LogD (pH = 7.4): 1.639106
• Log P: 2.024482
• 摩尔折射率: 88.7029 cm^3
• 极化性: 30.857693 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.67
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3