2-{2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}-N-methylacetamide

• ChemBase编号: 475912
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H23N5O4/c1-22-19(27)13-23-20(28)14-25-18(12-15-6-4-3-5-7-15)24-26(21(25)29)16-8-10-17(30-2)11-9-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: IORPPPJWCWUDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}-N-methylacetamide
• IUPAC传统名: 2-{2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]acetamido}-N-methylacetamide
• 别名: N~2~-{[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.346155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0115542
• LogD (pH = 7.4): 1.0115498
• Log P: 1.0115542
• 摩尔折射率: 109.5287 cm^3
• 极化性: 41.949852 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.2
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 8