3-(3-hydroxyquinoxalin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 471751
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H16N6O2S/c22-13(16-7-8-24-14-9-17-21-20-14)6-5-12-15(23)19-11-4-2-1-3-10(11)18-12/h1-4,9H,5-8H2,(H,16,22)(H,19,23)(H,17,20,21)
• InChIKey: NLMGRRVEKMXWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.5637336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1421303
• LogD (pH = 7.4): 0.92613536
• Log P: 1.1457887
• 摩尔折射率: 90.2973 cm^3
• 极化性: 35.674454 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7