4-methyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 685024
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: N1(C(=O)CC(C1)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: CC1CC(=O)N(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C15H17N3O/c1-10-7-15(19)18(8-10)9-14-11(2)16-12-5-3-4-6-13(12)17-14/h3-6,10H,7-9H2,1-2H3
• InChIKey: RCJMKZCICBRHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-methyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-one
• 别名: 4-methyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.272054
• LogD (pH = 7.4): 1.2721857
• Log P: 1.2721874
• 摩尔折射率: 71.7005 cm^3
• 极化性: 29.354677 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2