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

• ChemBase编号: 709421
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: C1(CC1)(C(=O)NCc1nc(no1)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c21-16-8-6-15(7-9-16)20(10-11-20)19(25)22-13-18-23-17(24-26-18)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,25)
• InChIKey: VTTOVAQOFATVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.845642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8968399
• LogD (pH = 7.4): 3.8968258
• Log P: 3.89684
• 摩尔折射率: 95.4762 cm^3
• 极化性: 35.7496 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: 2.51
• LOG S: -3.91
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6