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

• ChemBase编号: 459732
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1noc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H21FN4O2/c1-25(2)19(15-8-10-16(21)11-9-15)20(26)22-13-17-23-18(27-24-17)12-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3,(H,22,26)
• InChIKey: BWPKXLSBMUSSFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7014756
• LogD (pH = 7.4): 3.0758812
• Log P: 3.2254975
• 摩尔折射率: 101.2679 cm^3
• 极化性: 37.996426 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.38
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7