N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 608203
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O3/c1-2-25-7-6-22-15(25)9-23-17(26)14-10-28-16(24-14)11-27-13-5-3-4-12(8-13)18(19,20)21/h3-8,10H,2,9,11H2,1H3,(H,23,26)
• InChIKey: FGAGARXGNCHTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.129931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6153663
• LogD (pH = 7.4): 2.135895
• Log P: 2.1527743
• 摩尔折射率: 93.2867 cm^3
• 极化性: 34.38363 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.26
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6