3-(3-hydroxyquinoxalin-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 700530
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1c(cc(o1)CNC(=O)CCc1nc2c(nc1O)cccc2)c1ncccc1
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c26-19(9-8-17-20(27)24-16-7-2-1-6-15(16)23-17)22-12-13-11-18(25-28-13)14-5-3-4-10-21-14/h1-7,10-11H,8-9,12H2,(H,22,26)(H,24,27)
• InChIKey: NZIDXPSMGXXNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.5
• 极化表面积: 114.03 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.037043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1731868
• LogD (pH = 7.4): 2.1731112
• Log P: 2.1732101
• 摩尔折射率: 100.1159 cm^3
• 极化性: 40.872456 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6