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

• ChemBase编号: 504566
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1CNC(=O)C(c1c(C)cccc1)N(C)C)Cc1ccccc1
• Canonical SMILES: Cc1ccccc1C(C(=O)NCc1onc(n1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-15-9-7-8-12-17(15)20(25(2)3)21(26)22-14-19-23-18(24-27-19)13-16-10-5-4-6-11-16/h4-12,20H,13-14H2,1-3H3,(H,22,26)
• InChIKey: KDFCOVWHRXUUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4923935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6766305
• LogD (pH = 7.4): 3.2752852
• Log P: 3.5783336
• 摩尔折射率: 106.0927 cm^3
• 极化性: 40.08407 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: 3.33
• LOG S: -4.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7