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

• ChemBase编号: 554505
• 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)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O3/c1-24-8-11(7-22-24)6-21-16(25)14-9-27-15(23-14)10-26-13-4-2-3-12(5-13)17(18,19)20/h2-5,7-9H,6,10H2,1H3,(H,21,25)
• InChIKey: XWBZSDFZQYTLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.098249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0453732
• LogD (pH = 7.4): 2.0454452
• Log P: 2.0454538
• 摩尔折射率: 100.263 cm^3
• 极化性: 32.570744 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.53
• LOG S: -5.37
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6