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

• ChemBase编号: 865362
• 分子式: C17H15F3N4O3
• 平均质量: 380.3212096
• 单一同位素质量: 380.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C17H15F3N4O3/c18-17(19,20)12-3-1-4-13(9-12)26-11-15-23-14(10-27-15)16(25)21-6-8-24-7-2-5-22-24/h1-5,7,9-10H,6,8,11H2,(H,21,25)
• InChIKey: HQXSGCCASIXEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1225688
• LogD (pH = 7.4): 2.1226938
• Log P: 2.1227016
• 摩尔折射率: 99.7394 cm^3
• 极化性: 32.646122 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: 2.82
• LOG S: -5.2
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7