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

• ChemBase编号: 411116
• 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)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C17H15F3N4O3/c1-24(8-12-5-6-21-23-12)16(25)14-9-27-15(22-14)10-26-13-4-2-3-11(7-13)17(18,19)20/h2-7,9H,8,10H2,1H3,(H,21,23)
• InChIKey: UYBLEHNSSBSAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2268674
• LogD (pH = 7.4): 2.226925
• Log P: 2.2269258
• 摩尔折射率: 89.4215 cm^3
• 极化性: 32.64397 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6