1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase编号: 862407
• 分子式: C20H23N7O3
• 平均质量: 409.44172
• 单一同位素质量: 409.18623763
• SMILES: n1c2c(nc(c1N1CC(=O)N(Cc3ccc(cc3)C)CC1)N1CCOCC1)non2
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C20H23N7O3/c1-14-2-4-15(5-3-14)12-26-6-7-27(13-16(26)28)20-19(25-8-10-29-11-9-25)21-17-18(22-20)24-30-23-17/h2-5H,6-13H2,1H3
• InChIKey: MHDBPNKDGPDMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.460218
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.9091974
• LogD (pH = 7.4): 1.9091974
• Log P: 1.9091974
• 摩尔折射率: 114.9103 cm^3
• 极化性: 40.603703 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -1.91
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4