3-(3-hydroxyquinoxalin-2-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 336559
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H20N4O2/c1-13-17-7-4-10-22(17)11-12-23(13)18(24)9-8-16-19(25)21-15-6-3-2-5-14(15)20-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: GXNRDSKVCSNYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• 别名: 3-[3-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3796828
• LogD (pH = 7.4): 2.379599
• Log P: 2.3796976
• 摩尔折射率: 93.4406 cm^3
• 极化性: 37.32886 Å^3
• 极化表面积: 71.25 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: 3.69
• LOG S: -4.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3