1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 849913
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H22N2O4/c1-12-10-16(21-26-12)17-6-4-5-9-22(17)20(23)19-13(2)15-8-7-14(24-3)11-18(15)25-19/h7-8,10-11,17H,4-6,9H2,1-3H3
• InChIKey: KWANNCYZFLDFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.138486
• LogD (pH = 7.4): 3.138487
• Log P: 3.138487
• 摩尔折射率: 97.7222 cm^3
• 极化性: 37.649635 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3