methyl (2S)-2-phenyl-2-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetate

• ChemBase编号: 464382
• 分子式: C21H17F3N2O5
• 平均质量: 434.3652896
• 单一同位素质量: 434.10895631
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O5/c1-29-20(28)18(13-6-3-2-4-7-13)25-19(27)17-11-16(31-26-17)12-30-15-9-5-8-14(10-15)21(22,23)24/h2-11,18H,12H2,1H3,(H,25,27)/t18-/m0/s1
• InChIKey: JUKSZCJQJOCBBJ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetate
• IUPAC传统名: methyl (2S)-2-phenyl-2-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetate
• 别名: methyl (2S)-phenyl{[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 12.222645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7229161
• LogD (pH = 7.4): 3.7229104
• Log P: 3.7229161
• 摩尔折射率: 103.2417 cm^3
• 极化性: 38.39088 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.81
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7