2-methyl-3-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)quinoxaline

• ChemBase编号: 338849
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2nc3c(nc2C)cccc3)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)20-11-17(23-25-20)19-9-6-10-24(19)12-18-14(3)21-15-7-4-5-8-16(15)22-18/h4-5,7-8,11,13,19H,6,9-10,12H2,1-3H3
• InChIKey: HZMPTBXXNRJTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4345767
• LogD (pH = 7.4): 3.2926958
• Log P: 3.3286178
• 摩尔折射率: 97.0264 cm^3
• 极化性: 38.856083 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4