4-{[5-(2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 703087
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c2OCCc2ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc2c1OCC2
• InChI: InChI=1S/C17H21N3O2/c1-20-8-5-12(6-9-20)11-15-18-17(22-19-15)14-4-2-3-13-7-10-21-16(13)14/h2-4,12H,5-11H2,1H3
• InChIKey: MWBLLLSCLDKIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36383972
• LogD (pH = 7.4): 1.3440522
• Log P: 2.8084762
• 摩尔折射率: 96.4743 cm^3
• 极化性: 32.879948 Å^3
• 极化表面积: 51.39 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: 2.56
• LOG S: -2.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3