N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 489520
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cc3nc(c(nc3cc1)C)C)cc2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H21N5O/c1-12-13(2)24-18-10-16(6-7-17(18)23-12)21(27)22-11-15-5-8-20-19(9-15)25-14(3)26(20)4/h5-10H,11H2,1-4H3,(H,22,27)
• InChIKey: QNUDLOLXFJCEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.750341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3345172
• LogD (pH = 7.4): 1.9716535
• Log P: 1.9936072
• 摩尔折射率: 103.469 cm^3
• 极化性: 41.719303 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3