N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 685664
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)NCCc1nc(on1)C1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c1-20(2)13-21(20,15-7-9-16(22)10-8-15)19(26)23-12-11-17-24-18(27-25-17)14-5-3-4-6-14/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,26)
• InChIKey: DNPUUBLATHRHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.515495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.506293
• LogD (pH = 7.4): 4.506293
• Log P: 4.506293
• 摩尔折射率: 101.0786 cm^3
• 极化性: 38.328762 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.79
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6