1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 432743
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(=O)N(CCNC(=O)C2CN(Cc3occc3)CCC2)CCO1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCOC1=O
• InChI: InChI=1S/C16H23N3O4/c20-15(17-5-7-19-8-10-23-16(19)21)13-3-1-6-18(11-13)12-14-4-2-9-22-14/h2,4,9,13H,1,3,5-8,10-12H2,(H,17,20)
• InChIKey: WZIBDFQAOMJXNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6310856
• LogD (pH = 7.4): -0.8972291
• Log P: 0.31394583
• 摩尔折射率: 83.8833 cm^3
• 极化性: 32.5321 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.8
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6