2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 687006
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1nc(no1)CC)CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C19H24N6O3/c1-4-16-20-17(28-22-16)12-23(5-2)18(26)13-25-19(27)24(14(3)21-25)11-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3
• InChIKey: WQYMSIMAPXVFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49706
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7607813
• LogD (pH = 7.4): 2.7607813
• Log P: 2.7607813
• 摩尔折射率: 103.8274 cm^3
• 极化性: 38.823204 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.3
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 8