2-(dimethylamino)-2-(4-fluorophenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 322889
• 分子式: C15H19FN4O3
• 平均质量: 322.3347632
• 单一同位素质量: 322.14411871
• SMILES: n1c(noc1CNC(=O)C(c1ccc(cc1)F)N(C)C)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C15H19FN4O3/c1-20(2)14(10-4-6-11(16)7-5-10)15(21)17-8-13-18-12(9-22-3)19-23-13/h4-7,14H,8-9H2,1-3H3,(H,17,21)
• InChIKey: UNXKMEYRXUBYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.492328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33419913
• LogD (pH = 7.4): 1.0401514
• Log P: 1.1898103
• 摩尔折射率: 82.9994 cm^3
• 极化性: 31.109428 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7