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

• ChemBase编号: 360229
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1ncccc1C)C)O
• Canonical SMILES: CN(C(=O)CCc1nc2ccccc2nc1O)Cc1ncccc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-6-5-11-20-17(13)12-23(2)18(24)10-9-16-19(25)22-15-8-4-3-7-14(15)21-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: SZUHTWJCEZDTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.98
• 极化表面积: 79.21 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.039275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2312076
• LogD (pH = 7.4): 2.2874365
• Log P: 2.288307
• 摩尔折射率: 93.8199 cm^3
• 极化性: 37.53664 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5