N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 819432
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C18H20N6O3/c25-17(23-8-6-22(7-9-23)16-13-19-4-5-20-16)21-14-2-1-3-15(12-14)24-10-11-27-18(24)26/h1-5,12-13H,6-11H2,(H,21,25)
• InChIKey: GTCRWAOEDIEUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.10131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7715501
• LogD (pH = 7.4): 0.7716557
• Log P: 0.7716579
• 摩尔折射率: 99.5729 cm^3
• 极化性: 36.82965 Å^3
• 极化表面积: 90.9 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: 0.61
• LOG S: -2.41
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3