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

• ChemBase编号: 654321
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: C1(CC1)(C(=O)NCCc1nc(no1)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-17-8-6-16(7-9-17)21(11-12-21)20(26)23-13-10-19-24-18(25-27-19)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,23,26)
• InChIKey: BVGUWMQPKVOWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0876203
• LogD (pH = 7.4): 4.0876203
• Log P: 4.0876203
• 摩尔折射率: 100.1756 cm^3
• 极化性: 37.585384 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7