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

• ChemBase编号: 398657
• 分子式: C17H15F3N4O4
• 平均质量: 396.3206096
• 单一同位素质量: 396.10453964
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C17H15F3N4O4/c1-10-15(23-28-21-10)8-24(2)16(25)14-7-13(27-22-14)9-26-12-5-3-4-11(6-12)17(18,19)20/h3-7H,8-9H2,1-2H3
• InChIKey: CUVATEXXGVNSNH-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]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9124459
• LogD (pH = 7.4): 1.9124459
• Log P: 1.9124459
• 摩尔折射率: 91.9793 cm^3
• 极化性: 32.869102 Å^3
• 极化表面积: 94.49 Å^2