3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide

• ChemBase编号: 699186
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCNc1c(cncc1)C)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-12-20-9-8-14(13)21-10-11-22-18(25)7-6-17-19(26)24-16-5-3-2-4-15(16)23-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,21)(H,22,25)(H,24,26)
• InChIKey: YBMUWFDWVZXQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.070857
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5485821
• LogD (pH = 7.4): 0.60049194
• Log P: 1.416668
• 摩尔折射率: 99.1156 cm^3
• 极化性: 38.67238 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.54
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7