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

• ChemBase编号: 493552
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H18N6O3/c1-14-23-26(15-7-3-2-4-8-15)20(28)25(14)13-19(27)22-12-16-11-18(24-29-16)17-9-5-6-10-21-17/h2-11H,12-13H2,1H3,(H,22,27)
• InChIKey: KSNGPGPMXQPOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.850443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6504335
• LogD (pH = 7.4): 1.6504407
• Log P: 1.6504421
• 摩尔折射率: 103.7075 cm^3
• 极化性: 40.560123 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.45
• 极化表面积: 107.84 Å^2
• 可自由旋转的化学键: 6