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

• ChemBase编号: 669646
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)oc2c(c1C)cccc2F
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C18H20FN3O2/c1-11-13-4-3-5-14(19)17(13)23-16(11)18-20-15(21-24-18)10-12-6-8-22(2)9-7-12/h3-5,12H,6-10H2,1-2H3
• InChIKey: XKXWKIYFRXLJAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6017362
• LogD (pH = 7.4): 2.3112962
• Log P: 3.770344
• 摩尔折射率: 100.6777 cm^3
• 极化性: 35.14528 Å^3
• 极化表面积: 55.3 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: 3.42
• LOG S: -3.52
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3