3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 324197
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(scc1CN(C(=O)CCc1nc2c(nc1O)cccc2)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)19-20-13(11-26-19)10-23(3)17(24)9-8-16-18(25)22-15-7-5-4-6-14(15)21-16/h4-7,11-12H,8-10H2,1-3H3,(H,22,25)
• InChIKey: JSGWPWDOZKGHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0173285
• LogD (pH = 7.4): 3.0178316
• Log P: 3.0179377
• 摩尔折射率: 99.7861 cm^3
• 极化性: 39.885532 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6