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

• ChemBase编号: 557082
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(C(=O)N(Cc2nnc(o2)CC)CC)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)C1(CC1)c1ccc(cc1)F)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H20FN3O2/c1-3-14-19-20-15(23-14)11-21(4-2)16(22)17(9-10-17)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3
• InChIKey: ZZLMIGKLSJNEDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.988868
• LogD (pH = 7.4): 1.9888681
• Log P: 1.9888681
• 摩尔折射率: 85.1523 cm^3
• 极化性: 31.715712 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6