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

• ChemBase编号: 688482
• 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)c1cc(n2cnnc2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-24(11-17-10-18(23-27-17)14-5-7-20-8-6-14)19(26)15-3-2-4-16(9-15)25-12-21-22-13-25/h2-10,12-13H,11H2,1H3
• InChIKey: GZOLXHKILWALTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.62

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): 0.89344454
• LogD (pH = 7.4): 0.8983115
• Log P: 0.89837396
• 摩尔折射率: 111.6338 cm^3
• 极化性: 38.67693 Å^3
• 极化表面积: 89.94 Å^2