N-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3-methylphenyl)acetamide

• ChemBase编号: 438682
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)c1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-13-11-17(23-14(2)26)7-8-18(13)19-24-20(25-28-19)21(9-10-27-12-21)15-3-5-16(22)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)
• InChIKey: DEOWJJFDUQZGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3-methylphenyl)acetamide
• IUPAC传统名: N-(4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-3-methylphenyl)acetamide
• 别名: N-(4-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.671825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.110883
• LogD (pH = 7.4): 4.110883
• Log P: 4.110883
• 摩尔折射率: 125.6068 cm^3
• 极化性: 38.88012 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4