N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 625404
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H17N5O2/c1-11-21-15-9-12(7-8-16(15)24(11)2)10-20-18(25)17-19(26)23-14-6-4-3-5-13(14)22-17/h3-9H,10H2,1-2H3,(H,20,25)(H,23,26)
• InChIKey: HGSTVXWORKPFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3037412
• LogD (pH = 7.4): 1.9406967
• Log P: 1.962755
• 摩尔折射率: 100.3289 cm^3
• 极化性: 37.50253 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3