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

• ChemBase编号: 513747
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1oc(nn1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c1-20(2)13-21(20,15-8-10-16(22)11-9-15)19(26)23-12-17-24-25-18(27-17)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,23,26)
• InChIKey: RQJYELJUNPDWGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.141296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1966197
• LogD (pH = 7.4): 3.1966128
• Log P: 3.19662
• 摩尔折射率: 110.5647 cm^3
• 极化性: 38.336037 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5