N-(2-methoxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 394668
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-14(2)22-18-9-16(5-6-17(18)21-13)19(25)24(7-8-26-4)12-15-10-20-23(3)11-15/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: WVJQDDWBEYGMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]quinoxaline-6-carboxamide
• 别名: N-(2-methoxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96501297
• LogD (pH = 7.4): 0.96516687
• Log P: 0.9651688
• 摩尔折射率: 110.0647 cm^3
• 极化性: 38.631596 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6