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

• ChemBase编号: 863473
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(occ1CNC(=O)C(c1cc(F)ccc1)N(C)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1coc(n1)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H20FN3O2/c1-24(2)18(15-9-6-10-16(21)11-15)19(25)22-12-17-13-26-20(23-17)14-7-4-3-5-8-14/h3-11,13,18H,12H2,1-2H3,(H,22,25)
• InChIKey: SRWOTYXVUJMYSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.651445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5184487
• LogD (pH = 7.4): 2.8161526
• Log P: 2.9366243
• 摩尔折射率: 107.2673 cm^3
• 极化性: 37.764652 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6