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

• ChemBase编号: 576656
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(n[nH]c1CC(=O)NCc1c(onc1C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1ccccc1)NCc1c(C)noc1C
• InChI: InChI=1S/C16H17N5O2/c1-10-13(11(2)23-21-10)9-17-15(22)8-14-18-16(20-19-14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: AFXJCTLCFVIUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3778863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0177386
• LogD (pH = 7.4): 1.7237815
• Log P: 2.0233455
• 摩尔折射率: 97.6301 cm^3
• 极化性: 32.37334 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.25
• LOG S: -2.53
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5