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

• ChemBase编号: 753177
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12n(cc(n1)CCNC(=O)CCc1nc3c(nc1O)cccc3)ccs2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C18H17N5O2S/c24-16(19-8-7-12-11-23-9-10-26-18(23)20-12)6-5-15-17(25)22-14-4-2-1-3-13(14)21-15/h1-4,9-11H,5-8H2,(H,19,24)(H,22,25)
• InChIKey: WXRYQPSNWFXAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8065883
• LogD (pH = 7.4): 1.8255523
• Log P: 1.8258996
• 摩尔折射率: 108.1927 cm^3
• 极化性: 38.320206 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.53
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6