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

• ChemBase编号: 726697
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC(CO)C)c1c(OC)cccc1
• Canonical SMILES: OCC(NC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1OC)C
• InChI: InChI=1S/C21H24N4O4/c1-15(14-26)22-20(27)13-24-19(12-16-8-4-3-5-9-16)23-25(21(24)28)17-10-6-7-11-18(17)29-2/h3-11,15,26H,12-14H2,1-2H3,(H,22,27)
• InChIKey: GBCDPYJHNVJLRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8433105
• LogD (pH = 7.4): 1.8433105
• Log P: 1.8433105
• 摩尔折射率: 107.4363 cm^3
• 极化性: 41.34632 Å^3
• 极化表面积: 94.47 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: 1.37
• LOG S: -3.26
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 8