2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(oxan-4-yl)acetamide

• ChemBase编号: 649961
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC1CCOCC1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c1-12-18-20(14-5-3-2-4-6-14)16(22)19(12)11-15(21)17-13-7-9-23-10-8-13/h2-6,13H,7-11H2,1H3,(H,17,21)
• InChIKey: WCTOTPDJSWODOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-(oxan-4-yl)acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.043608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40135503
• LogD (pH = 7.4): 0.401355
• Log P: 0.40135503
• 摩尔折射率: 84.0156 cm^3
• 极化性: 32.280106 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4