N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 576424
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1c(nccc1)OCC)O
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H20N4O3/c1-2-26-19-13(6-5-11-20-19)12-21-17(24)10-9-16-18(25)23-15-8-4-3-7-14(15)22-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,23,25)
• InChIKey: UHTQUZCJMCOFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.262706
• LogD (pH = 7.4): 2.2632256
• Log P: 2.263332
• 摩尔折射率: 95.9295 cm^3
• 极化性: 38.289066 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7