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

• ChemBase编号: 746588
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1c2c(nc(c1N1CC(=O)N(CC1)c1ccccc1)N1CCOCC1)non2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C18H19N7O3/c26-14-12-24(6-7-25(14)13-4-2-1-3-5-13)18-17(23-8-10-27-11-9-23)19-15-16(20-18)22-28-21-15/h1-5H,6-12H2
• InChIKey: WHMACBMUNIUHMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340442
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.3292614
• LogD (pH = 7.4): 1.3292614
• Log P: 1.3292614
• 摩尔折射率: 105.0341 cm^3
• 极化性: 37.011627 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.15
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3