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

• ChemBase编号: 643654
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C15H17F3N4O2/c1-21(2)9-12-19-20-13(24-12)14(23)22(3)8-10-4-6-11(7-5-10)15(16,17)18/h4-7H,8-9H2,1-3H3
• InChIKey: GMQQUQVTNDJDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-methyl-N-[4-(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): 0.5071721
• LogD (pH = 7.4): 1.2231712
• Log P: 1.2471076
• 摩尔折射率: 83.7886 cm^3
• 极化性: 29.847483 Å^3
• 极化表面积: 62.47 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: 1.5
• LOG S: -2.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5