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

• ChemBase编号: 658278
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: C1(CC1)(C(=O)NCCc1nc(no1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c21-16-8-6-15(7-9-16)20(11-12-20)19(25)22-13-10-17-23-18(24-26-17)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,25)
• InChIKey: NTDQYLKRUIWYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1248426
• LogD (pH = 7.4): 4.1248426
• Log P: 4.1248426
• 摩尔折射率: 106.2404 cm^3
• 极化性: 36.497562 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: 3.36
• LOG S: -4.63
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6