3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 489659
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7O2S/c1-22-15(19-20-21-22)25-9-8-16-13(23)7-6-12-14(24)18-11-5-3-2-4-10(11)17-12/h2-5H,6-9H2,1H3,(H,16,23)(H,18,24)
• InChIKey: KMBVUBXPPBMXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039219
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1968907
• LogD (pH = 7.4): 1.1968069
• Log P: 1.1969054
• 摩尔折射率: 105.9495 cm^3
• 极化性: 36.60389 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7