3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 742452
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(C(c1nocc1)C)C)O
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H18N4O3/c1-11(12-9-10-24-20-12)21(2)16(22)8-7-15-17(23)19-14-6-4-3-5-13(14)18-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,23)
• InChIKey: QBNQAGSCJIBKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[1-(3-isoxazolyl)ethyl]-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): 1.9258529
• LogD (pH = 7.4): 1.9257692
• Log P: 1.9258677
• 摩尔折射率: 86.8715 cm^3
• 极化性: 34.49737 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.55
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5