N-[(8-methoxyquinolin-5-yl)methyl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 835895
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c2nccnc2ccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H18N4O2/c1-25(21(26)16-5-3-7-17-19(16)24-12-11-22-17)13-14-8-9-18(27-2)20-15(14)6-4-10-23-20/h3-12H,13H2,1-2H3
• InChIKey: CSWIXWIXBDOLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3210883
• LogD (pH = 7.4): 2.3215218
• Log P: 2.3215272
• 摩尔折射率: 101.3193 cm^3
• 极化性: 41.3385 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -4.36
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4