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

• ChemBase编号: 725650
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H16N6O2/c1-25(11-16-9-17(24-27-16)15-3-2-8-20-10-15)19(26)14-6-4-13(5-7-14)18-21-12-22-23-18/h2-10,12H,11H2,1H3,(H,21,22,23)
• InChIKey: BQJBCIXWPXXSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.440219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0706446
• LogD (pH = 7.4): 2.0827923
• Log P: 2.086868
• 摩尔折射率: 111.7418 cm^3
• 极化性: 38.67362 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5