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

• ChemBase编号: 702031
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C16H25N5O3/c1-5-7-8-14-17-21(16(23)20(14)6-2)11-15(22)19(4)10-13-9-12(3)24-18-13/h9H,5-8,10-11H2,1-4H3
• InChIKey: VZKKHBVRCORTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.547727
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3224181
• LogD (pH = 7.4): 1.3224194
• Log P: 1.3224194
• 摩尔折射率: 89.9188 cm^3
• 极化性: 33.801594 Å^3
• 极化表面积: 82.25 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: 0
• Log P: -0.52
• LOG S: -2.51
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 8