5-(methoxymethyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 553555
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N3O3/c1-20(13(21)12-19-18-11(23-12)8-22-2)7-9-5-3-4-6-10(9)14(15,16)17/h3-6H,7-8H2,1-2H3
• InChIKey: MWVIYWOBIVIIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[2-(trifluoromethyl)benzyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1814877
• LogD (pH = 7.4): 1.1814877
• Log P: 1.1814877
• 摩尔折射率: 76.813 cm^3
• 极化性: 27.301262 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5