N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 530114
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(noc1CN(C(=O)c1c(n2ncnc2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1ncnc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-24(11-17-22-18(23-27-17)14-7-3-2-4-8-14)19(26)15-9-5-6-10-16(15)25-13-20-12-21-25/h2-10,12-13H,11H2,1H3
• InChIKey: NPTXKDQWCDVNRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5283701
• LogD (pH = 7.4): 2.528467
• Log P: 2.5284681
• 摩尔折射率: 112.4324 cm^3
• 极化性: 38.023975 Å^3
• 极化表面积: 89.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.32
• 极化表面积: 89.94 Å^2