N-[4-(furan-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 366861
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C1(=O)N(CC(=O)N2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)CCO1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1CCOC1=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H23N3O5/c25-19(14-24-10-12-29-21(24)27)23-9-1-3-16(13-23)20(26)22-17-7-5-15(6-8-17)18-4-2-11-28-18/h2,4-8,11,16H,1,3,9-10,12-14H2,(H,22,26)
• InChIKey: VGERFIPSFOZNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3540149
• LogD (pH = 7.4): 1.3540146
• Log P: 1.3540149
• 摩尔折射率: 105.6464 cm^3
• 极化性: 41.27281 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5