3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 472542
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(c2n(ncn2)CCO)c(=O)n(c2c(n1)cccc2)C
• Canonical SMILES: OCCn1ncnc1c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H13N5O2/c1-17-10-5-3-2-4-9(10)16-11(13(17)20)12-14-8-15-18(12)6-7-19/h2-5,8,19H,6-7H2,1H3
• InChIKey: WPUBAVWQJZMIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1-methylquinoxalin-2-one
• 别名: 3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.377355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17858462
• LogD (pH = 7.4): 0.17858481
• Log P: 0.17858483
• 摩尔折射率: 86.1835 cm^3
• 极化性: 26.817598 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.26
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3