methyl 4-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase编号: 744247
• 分子式: C17H17F3N2O5
• 平均质量: 386.3224896
• 单一同位素质量: 386.10895631
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O5/c1-25-15(23)6-3-7-21-16(24)14-9-13(27-22-14)10-26-12-5-2-4-11(8-12)17(18,19)20/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,21,24)
• InChIKey: YSFQZENNGCDMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl 4-{[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 12.180345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3121605
• LogD (pH = 7.4): 2.3121543
• Log P: 2.3121607
• 摩尔折射率: 88.3382 cm^3
• 极化性: 32.628162 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.7
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8