(3S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 743520
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-10-14(9-21-6-5-13(22)8-21)20-15(23-10)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,13,22H,5-6,8-9H2,1H3/t13-/m0/s1
• InChIKey: KEOQEKHACHUSNV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-ol
• 别名: (3S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-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): 0.23083666
• LogD (pH = 7.4): 1.8981992
• Log P: 2.2982857
• 摩尔折射率: 89.8718 cm^3
• 极化性: 30.049181 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.66
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3