2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 774761
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1C(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H22N6O3/c26-18(15-13-28-19(27)23-15)22-12-14-4-3-7-21-17(14)25-10-8-24(9-11-25)16-5-1-2-6-20-16/h1-7,15H,8-13H2,(H,22,26)(H,23,27)
• InChIKey: XONNJBLMLQHDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: 2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide
• 别名: 2-oxo-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47465056
• LogD (pH = 7.4): 1.0071807
• Log P: 1.0721539
• 摩尔折射率: 103.469 cm^3
• 极化性: 38.684536 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.94
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5