3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase编号: 433478
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Nc2cc3c(C(=O)OC3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C19H22N4O5/c1-26-8-6-16-21-17(28-22-16)12-3-2-7-23(10-12)19(25)20-14-4-5-15-13(9-14)11-27-18(15)24/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,20,25)
• InChIKey: KJQRWVBZJDVBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-1-carboxamide
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.579285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7826866
• LogD (pH = 7.4): 1.7826838
• Log P: 1.7826867
• 摩尔折射率: 102.4472 cm^3
• 极化性: 37.62994 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.95
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5