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

• ChemBase编号: 397710
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)oc2c(c1C)cccc2F
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C20H24FN3O2/c1-3-9-24-10-7-14(8-11-24)12-17-22-20(26-23-17)18-13(2)15-5-4-6-16(21)19(15)25-18/h4-6,14H,3,7-12H2,1-2H3
• InChIKey: WKKMSECQMOPIQO-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-propylpiperidine
• IUPAC传统名: 4-{[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1566812
• LogD (pH = 7.4): 2.60267
• Log P: 4.613337
• 摩尔折射率: 109.9503 cm^3
• 极化性: 38.825214 Å^3
• 极化表面积: 55.3 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: 0
• Log P: 4.49
• LOG S: -4.63
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5