5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 705706
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(=O)c1nnc(o1)CN(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4O2/c1-18(2)9-12-16-17-13(21-12)14(20)19(3)8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
• InChIKey: BQCWXZHETFWXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(4-fluorobenzyl)-N-methyl-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): -0.22797444
• LogD (pH = 7.4): 0.48802468
• Log P: 0.5119611
• 摩尔折射率: 78.0313 cm^3
• 极化性: 28.35295 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5