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

• ChemBase编号: 616654
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(9-22-7-3-6-14(22)10-23)21-16(24-11)12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14,23H,3,6-7,9-10H2,1H3/t14-/m0/s1
• InChIKey: UNOYRSBANJKEAG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40259168
• LogD (pH = 7.4): 2.159592
• Log P: 2.8156486
• 摩尔折射率: 94.5164 cm^3
• 极化性: 31.86865 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.69
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4