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

• ChemBase编号: 582474
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n1(c(nnc1C)SCCNC(=O)CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CCc2nc3ccccc3nc2O)nnc1C
• InChI: InChI=1S/C18H22N6O2S/c1-3-24-12(2)22-23-18(24)27-11-10-19-16(25)9-8-15-17(26)21-14-7-5-4-6-13(14)20-15/h4-7H,3,8-11H2,1-2H3,(H,19,25)(H,21,26)
• InChIKey: KFVYOGZWWCNSFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4415995
• LogD (pH = 7.4): 1.4419624
• Log P: 1.4420666
• 摩尔折射率: 105.7299 cm^3
• 极化性: 41.048744 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.77
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 8