2-(3-methyl-1,2-oxazol-5-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 425423
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(ncnc1)c1ccc(CNC(=O)Cc2onc(c2)C)cc1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C15H15N5O2/c1-11-6-14(22-19-11)7-15(21)17-8-12-2-4-13(5-3-12)20-10-16-9-18-20/h2-6,9-10H,7-8H2,1H3,(H,17,21)
• InChIKey: UIFKBPTZQDGRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.532378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56731355
• LogD (pH = 7.4): 0.56741494
• Log P: 0.56741625
• 摩尔折射率: 82.1439 cm^3
• 极化性: 30.605545 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.5
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5