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

• ChemBase编号: 476454
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H15N5O2/c1-9-13(10(2)22-20-9)7-16-15(21)12-6-4-3-5-11(12)14-17-8-18-19-14/h3-6,8H,7H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: GTNMVWHBRJKCSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.522324
• LogD (pH = 7.4): 1.5070271
• Log P: 1.5226061
• 摩尔折射率: 94.1015 cm^3
• 极化性: 30.332458 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.93
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4