3-(3-hydroxyquinoxalin-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide

• ChemBase编号: 722759
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1c(occ1CNC(=O)CCc1nc2c(nc1O)cccc2)c1ccccc1
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-19(11-10-18-20(27)25-17-9-5-4-8-16(17)24-18)22-12-15-13-28-21(23-15)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,26)(H,25,27)
• InChIKey: RRSUZBGRBJKHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.735528
• LogD (pH = 7.4): 2.735445
• Log P: 2.7355435
• 摩尔折射率: 111.8499 cm^3
• 极化性: 41.082874 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6