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

• ChemBase编号: 503158
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(oc(n1)CNC(=O)C(c1cc(F)ccc1)N(C)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1nnc(o1)c1ccccc1)N(C)C
• InChI: InChI=1S/C19H19FN4O2/c1-24(2)17(14-9-6-10-15(20)11-14)18(25)21-12-16-22-23-19(26-16)13-7-4-3-5-8-13/h3-11,17H,12H2,1-2H3,(H,21,25)
• InChIKey: YILWCAHBKGUMMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.906542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54974365
• LogD (pH = 7.4): 1.8473898
• Log P: 1.9678671
• 摩尔折射率: 107.3327 cm^3
• 极化性: 36.910698 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6