3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 497200
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: c1(nc(on1)CCNC(=O)CCc1nc2c(nc1O)cccc2)c1ncccc1
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N6O3/c27-17(9-8-16-20(28)24-14-6-2-1-5-13(14)23-16)22-12-10-18-25-19(26-29-18)15-7-3-4-11-21-15/h1-7,11H,8-10,12H2,(H,22,27)(H,24,28)
• InChIKey: KNODBVUANYQKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.479439
• LogD (pH = 7.4): 2.4793565
• Log P: 2.4794538
• 摩尔折射率: 114.0858 cm^3
• 极化性: 41.176834 Å^3
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.039223
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 1.63
• LOG S: -3.44
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8