6-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 744072
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n1c(n[nH]c1c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C1COCC1
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H13N5O3/c20-13-14(21)16-10-5-7(1-2-9(10)15-13)11-17-12(19-18-11)8-3-4-22-6-8/h1-2,5,8H,3-4,6H2,(H,15,20)(H,16,21)(H,17,18,19)
• InChIKey: TVPBYQDHMJEVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 7.6452827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.94949037
• LogD (pH = 7.4): 0.76365745
• Log P: 0.9525612
• 摩尔折射率: 91.5184 cm^3
• 极化性: 29.189667 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.54
• 极化表面积: 116.52 Å^2
• 可自由旋转的化学键: 2