3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 372242
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(noc1CCN(C2)Cc1nc2c([nH]c1=O)cccc2)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-21-18(22-16-8-4-5-9-17(16)23-21)13-25-11-10-19-15(12-25)20(24-27-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,26)
• InChIKey: QOKCWJHKNWUQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-quinoxalin-2-one
• 别名: 3-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.45865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.810776
• LogD (pH = 7.4): 2.9050097
• Log P: 2.973736
• 摩尔折射率: 106.4999 cm^3
• 极化性: 39.79967 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3