2,3-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]quinoxaline-6-carboxamide

• ChemBase编号: 834513
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(ccn1)C)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H23N5O/c1-5-6-16(18-20-9-10-24(18)4)23-19(25)14-7-8-15-17(11-14)22-13(3)12(2)21-15/h7-11,16H,5-6H2,1-4H3,(H,23,25)
• InChIKey: UAHLJDQKDCBFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(1-methylimidazol-2-yl)butyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.811652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5648832
• LogD (pH = 7.4): 2.0597641
• Log P: 2.074836
• 摩尔折射率: 96.0185 cm^3
• 极化性: 37.95008 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: 2.82
• LOG S: -4.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5