methyl (2S)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 368691
• 分子式: C18H17F3N2O5
• 平均质量: 398.3331896
• 单一同位素质量: 398.10895631
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O5/c1-26-17(25)14-6-3-7-23(14)16(24)13-9-28-15(22-13)10-27-12-5-2-4-11(8-12)18(19,20)21/h2,4-5,8-9,14H,3,6-7,10H2,1H3/t14-/m0/s1
• InChIKey: QMRONKZYBWSMEX-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3584278
• LogD (pH = 7.4): 2.3584278
• Log P: 2.3584278
• 摩尔折射率: 89.7837 cm^3
• 极化性: 33.736027 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.27
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5