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

• ChemBase编号: 530148
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-15-20(14-23-11-10-17(24)13-23)22-21(25-15)16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-9,12,17,24H,10-11,13-14H2,1H3/t17-/m1/s1
• InChIKey: HRSDDRLOIOSJCJ-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5175407
• Log P: 2.9207244
• 摩尔折射率: 110.1389 cm^3
• 极化性: 39.3012 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
• Acid pKa: 14.846587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8483705

Provided by Chembridge

• Log P: 3.64
• LOG S: -3.86
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1