2-[(3-methylquinoxalin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 505641
• 分子式: C19H15N3O
• 平均质量: 301.3419
• 单一同位素质量: 301.12151212
• SMILES: n1(c(=O)c2c(cc1)cccc2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H15N3O/c1-13-18(21-17-9-5-4-8-16(17)20-13)12-22-11-10-14-6-2-3-7-15(14)19(22)23/h2-11H,12H2,1H3
• InChIKey: BANFACSWEVUWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylquinoxalin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(3-methylquinoxalin-2-yl)methyl]isoquinolin-1-one
• 别名: 2-[(3-methylquinoxalin-2-yl)methyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.810921
• LogD (pH = 7.4): 2.8110518
• Log P: 2.8110535
• 摩尔折射率: 88.4068 cm^3
• 极化性: 34.902023 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: 2.88
• LOG S: -3.86
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2