1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 473356
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cn1c(=O)cnc2c1cccc2
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C17H16N4O2/c1-10-13-7-12(23-17(13)20-11(2)19-10)9-21-15-6-4-3-5-14(15)18-8-16(21)22/h3-6,8,12H,7,9H2,1-2H3
• InChIKey: XWOCXEISCPOWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)quinoxalin-2-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.051393
• LogD (pH = 7.4): 2.0969114
• Log P: 2.097524
• 摩尔折射率: 87.3065 cm^3
• 极化性: 32.00625 Å^3
• 极化表面积: 67.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.84
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 2