2-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}quinoxaline

• ChemBase编号: 334415
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc3c(nc2C)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H23N5/c1-14-9-10-18-19(12-14)26-22(25-18)21-8-5-11-27(21)13-20-15(2)23-16-6-3-4-7-17(16)24-20/h3-4,6-7,9-10,12,21H,5,8,11,13H2,1-2H3,(H,25,26)
• InChIKey: GKZQAMVSFTVELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}quinoxaline

理论计算性质

JChem

• Acid pKa: 11.613684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5919054
• LogD (pH = 7.4): 3.611563
• Log P: 3.66839
• 摩尔折射率: 105.24 cm^3
• 极化性: 43.601894 Å^3
• 极化表面积: 57.7 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: 3.14
• LOG S: -4.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3