N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 501633
• 分子式: C17H15F3N4O4
• 平均质量: 396.3206096
• 单一同位素质量: 396.10453964
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C17H15F3N4O4/c1-10-13(23-28-22-10)7-24(2)16(25)14-8-27-15(21-14)9-26-12-5-3-4-11(6-12)17(18,19)20/h3-6,8H,7,9H2,1-2H3
• InChIKey: JKBOWIZWQQDXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6429572
• LogD (pH = 7.4): 1.6429572
• Log P: 1.6429572
• 摩尔折射率: 90.6962 cm^3
• 极化性: 32.86519 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.48
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6