4-methoxy-N-(1-{1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 749352
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(n(ncc1)C1CCN(CC2OC(=O)NC2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CNC(=O)O1
• InChI: InChI=1S/C20H25N5O4/c1-28-16-4-2-14(3-5-16)19(26)23-18-6-9-22-25(18)15-7-10-24(11-8-15)13-17-12-21-20(27)29-17/h2-6,9,15,17H,7-8,10-13H2,1H3,(H,21,27)(H,23,26)
• InChIKey: ZGDFTUYUDJHMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(1-{1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 4-methoxy-N-(1-{1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.703462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7789174
• LogD (pH = 7.4): -0.010385197
• Log P: 0.9808126
• 摩尔折射率: 118.3809 cm^3
• 极化性: 40.78046 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.48
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6