1-(furan-2-ylmethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 419892
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(occ1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(17-8-4-10-24(13-17)14-19-9-5-11-26-19)22-12-18-15-27-21(23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11,15,17H,4,8,10,12-14H2,(H,22,25)
• InChIKey: MVLHRNQQBQGFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47936445
• LogD (pH = 7.4): 1.2724497
• Log P: 2.3932474
• 摩尔折射率: 111.8398 cm^3
• 极化性: 39.775112 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
• Acid pKa: 13.66949

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6