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

• ChemBase编号: 854861
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc3nc(c(nc3cc2)C)C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H21N5O/c1-14-15(2)26-20-12-17(8-9-19(20)25-14)22(28)24-13-18-6-4-5-7-21(18)27-11-10-23-16(27)3/h4-12H,13H2,1-3H3,(H,24,28)
• InChIKey: OVEKTRAKOQYLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2951494
• LogD (pH = 7.4): 2.1132395
• Log P: 2.2468374
• 摩尔折射率: 117.6102 cm^3
• 极化性: 42.72516 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4