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

• ChemBase编号: 361548
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c24-18(22-8-6-21(7-9-22)14-17-5-2-11-26-17)20-15-3-1-4-16(13-15)23-10-12-27-19(23)25/h1-5,11,13H,6-10,12,14H2,(H,20,24)
• InChIKey: FVANQERCJBUMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5506387
• LogD (pH = 7.4): 1.4642394
• Log P: 1.5061448
• 摩尔折射率: 100.0782 cm^3
• 极化性: 37.693413 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4