3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase编号: 629794
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H17N5O2S/c23-15(18-9-11-10-22-7-8-25-17(22)19-11)6-5-14-16(24)21-13-4-2-1-3-12(13)20-14/h1-4,10H,5-9H2,(H,18,23)(H,21,24)
• InChIKey: XXVXHGIMZPVLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7132695
• LogD (pH = 7.4): 1.7546884
• Log P: 1.7553447
• 摩尔折射率: 94.3568 cm^3
• 极化性: 37.58375 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5