2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 820335
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1oncc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccno1)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5O3/c1-13-19-22(12-16(23)20(2)11-15-8-9-18-25-15)17(24)21(13)10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
• InChIKey: QKXRTCZUUPASKN-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-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.543077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.739379
• LogD (pH = 7.4): 0.7393793
• Log P: 0.7393793
• 摩尔折射率: 91.2039 cm^3
• 极化性: 34.243134 Å^3
• 极化表面积: 82.25 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: 0
• Log P: -1.33
• LOG S: -1.86
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 6