1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 731903
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(no1)CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-21(17-8-4-10-24(14-17)15-19-9-5-11-26-19)22-13-18-12-20(27-23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2,(H,22,25)
• InChIKey: CEWKPCOMBBNQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.680391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5077579
• LogD (pH = 7.4): 1.2453638
• Log P: 2.3583577
• 摩尔折射率: 102.4845 cm^3
• 极化性: 40.45593 Å^3
• 极化表面积: 71.51 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: 1.8
• LOG S: -3.4
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6