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

• ChemBase编号: 424928
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1nc2ccccc2[nH]c1=O)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H21N5O2/c1-3-26(11-10-18-22-16-9-8-13(2)12-17(16)23-18)21(28)19-20(27)25-15-7-5-4-6-14(15)24-19/h4-9,12H,3,10-11H2,1-2H3,(H,22,23)(H,25,27)
• InChIKey: GRRRSIFXPALXKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5800898
• LogD (pH = 7.4): 3.009829
• Log P: 3.0200987
• 摩尔折射率: 109.7044 cm^3
• 极化性: 41.27087 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5