N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 754360
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(CC1CCOCC1)CC)O
• Canonical SMILES: CCN(C(=O)CCc1nc2ccccc2nc1O)CC1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-2-22(13-14-9-11-25-12-10-14)18(23)8-7-17-19(24)21-16-6-4-3-5-15(16)20-17/h3-6,14H,2,7-13H2,1H3,(H,21,24)
• InChIKey: JNJSGRMCWCAZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(3-hydroxyquinoxalin-2-yl)-N-(oxan-4-ylmethyl)propanamide
• 别名: N-ethyl-3-(3-hydroxy-2-quinoxalinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Log P: 1.9652078
• 摩尔折射率: 94.8873 cm^3
• 极化性: 38.08771 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9651929
• LogD (pH = 7.4): 1.9651093

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1