N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 471549
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C18H17F3N4O3/c1-11-6-13(23-22-11)9-25(2)17(26)16-8-15(28-24-16)10-27-14-5-3-4-12(7-14)18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23)
• InChIKey: GOVIKQLHEMIUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6958122
• LogD (pH = 7.4): 2.6959736
• Log P: 2.6959758
• 摩尔折射率: 95.8543 cm^3
• 极化性: 34.383305 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: 2.48
• LOG S: -5.63
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6