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

• ChemBase编号: 555636
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-12-13(2)21-16-10-14(4-5-15(16)20-12)18(25)23(8-9-24)11-17-19-6-7-22(17)3/h4-7,10,24H,8-9,11H2,1-3H3
• InChIKey: MRJYCFPIXZMAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47608092
• LogD (pH = 7.4): 0.05489466
• Log P: 0.07255474
• 摩尔折射率: 93.5886 cm^3
• 极化性: 36.725967 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5