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

• ChemBase编号: 736590
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H21N5O4/c25-17(16-5-2-6-20-16)22-7-9-23(10-8-22)18(26)21-14-3-1-4-15(13-14)24-11-12-28-19(24)27/h1-6,13,20H,7-12H2,(H,21,26)
• InChIKey: COUKRASZQDEJCL-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-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• 别名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.01462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80237895
• LogD (pH = 7.4): 0.802378
• Log P: 0.802379
• 摩尔折射率: 102.6527 cm^3
• 极化性: 38.044453 Å^3
• 极化表面积: 97.98 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.51
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3