[(2S)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 589218
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O4/c18-17(19,20)11-3-1-5-13(7-11)25-10-15-21-14(9-26-15)16(24)22-6-2-4-12(22)8-23/h1,3,5,7,9,12,23H,2,4,6,8,10H2/t12-/m0/s1
• InChIKey: SPAQEBJMCDKBBI-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8922592
• LogD (pH = 7.4): 1.8922592
• Log P: 1.8922592
• 摩尔折射率: 85.1472 cm^3
• 极化性: 31.684603 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.13
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5