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

• ChemBase编号: 642573
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H16FN3O4/c1-9-10-4-2-5-11(18)15(10)24-14(9)16(22)19-8-13-20-17(25-21-13)12-6-3-7-23-12/h2,4-5,12H,3,6-8H2,1H3,(H,19,22)
• InChIKey: XHDOPDPJTCILOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7338295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3290093
• LogD (pH = 7.4): 2.3290093
• Log P: 2.3290093
• 摩尔折射率: 86.9291 cm^3
• 极化性: 32.96098 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4