2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 468001
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCC(=C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCC(=C)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-16(2)14-23-21(27)15-25-20(13-17-7-5-4-6-8-17)24-26(22(25)28)18-9-11-19(29-3)12-10-18/h4-12H,1,13-15H2,2-3H3,(H,23,27)
• InChIKey: MYZZSUMNNXAIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.968612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0914485
• LogD (pH = 7.4): 3.0914485
• Log P: 3.0914485
• 摩尔折射率: 110.1699 cm^3
• 极化性: 42.302147 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.48
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8