2-{1-[(3-methylphenyl)methyl]-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 449772
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc2NC(=O)CNc2cc1)Cc1cc(ccc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc2c(c1)NC(=O)CN2)Cc1cccc(c1)C
• InChI: InChI=1S/C20H20N6O2/c1-12-3-2-4-13(7-12)11-26-20(24-18(25-26)9-17(21)27)14-5-6-15-16(8-14)23-19(28)10-22-15/h2-8,22H,9-11H2,1H3,(H2,21,27)(H,23,28)
• InChIKey: TXAZVRBGNLINFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylphenyl)methyl]-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(3-methylphenyl)methyl]-5-(3-oxo-2,4-dihydro-1H-quinoxalin-6-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(3-methylbenzyl)-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.970558
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1053457
• LogD (pH = 7.4): 2.1053865
• Log P: 2.1053882
• 摩尔折射率: 130.1793 cm^3
• 极化性: 39.821304 Å^3
• 极化表面积: 114.93 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5