2-[1-(3-fluorophenyl)-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 347001
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc2NC(=O)CNc2cc1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc2c(c1)NC(=O)CN2)c1cccc(c1)F
• InChI: InChI=1S/C18H15FN6O2/c19-11-2-1-3-12(7-11)25-18(23-16(24-25)8-15(20)26)10-4-5-13-14(6-10)22-17(27)9-21-13/h1-7,21H,8-9H2,(H2,20,26)(H,22,27)
• InChIKey: GXAXFYCMMFSRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-fluorophenyl)-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-fluorophenyl)-5-(3-oxo-2,4-dihydro-1H-quinoxalin-6-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3-fluorophenyl)-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: 12.965128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6782601
• LogD (pH = 7.4): 1.6782854
• Log P: 1.6782869
• 摩尔折射率: 110.2002 cm^3
• 极化性: 36.65973 Å^3
• 极化表面积: 114.93 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 4