2,3-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 712988
• 分子式: C18H14N6O3
• 平均质量: 362.34216
• 单一同位素质量: 362.11273834
• SMILES: n1c(n[nH]c1CNC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H14N6O3/c25-16(11-6-7-12-13(8-11)21-18(27)17(26)20-12)19-9-14-22-15(24-23-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,25)(H,20,26)(H,21,27)(H,22,23,24)
• InChIKey: LQCHMDKZPKHXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dioxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-dihydroquinoxaline-6-carboxamide
• 别名: 2,3-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.0461235
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.618885
• LogD (pH = 7.4): 1.5342157
• Log P: 1.6200918
• 摩尔折射率: 111.1225 cm^3
• 极化性: 36.18466 Å^3
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 136.39 Å^2
• 可自由旋转的化学键: 4