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

• ChemBase编号: 472667
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C(c2ccc(cc2)C)N(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1ccc(cc1)c1noc(n1)C)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-5-9-17(10-6-14)19(25(3)4)21(26)22-13-16-7-11-18(12-8-16)20-23-15(2)27-24-20/h5-12,19H,13H2,1-4H3,(H,22,26)
• InChIKey: HATMDABUDSHZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7790593
• LogD (pH = 7.4): 3.3661804
• Log P: 3.6571732
• 摩尔折射率: 117.2712 cm^3
• 极化性: 40.77049 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: 3.19
• LOG S: -4.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6