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

• ChemBase编号: 750461
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(onc1C)C)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O3/c1-12-16(13(2)23-19-12)9-18-17(21)14-5-3-7-20(10-14)11-15-6-4-8-22-15/h4,6,8,14H,3,5,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: SXAGDDWTWZDVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8450197
• LogD (pH = 7.4): -0.095919855
• Log P: 1.0405908
• 摩尔折射率: 87.7342 cm^3
• 极化性: 33.05687 Å^3
• 极化表面积: 71.51 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: 0.81
• LOG S: -2.21
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5