N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 339262
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(Cn1cncc1)C(C)C)c2
• Canonical SMILES: CC(C(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)Cn1cncc1)C
• InChI: InChI=1S/C19H23N5O/c1-12(2)18(10-24-8-7-20-11-24)23-19(25)15-5-6-16-17(9-15)22-14(4)13(3)21-16/h5-9,11-12,18H,10H2,1-4H3,(H,23,25)
• InChIKey: QEWHIEBCBZDRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.879561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3155996
• LogD (pH = 7.4): 1.7800454
• Log P: 1.8471322
• 摩尔折射率: 95.9634 cm^3
• 极化性: 38.033512 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5