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

• ChemBase编号: 434277
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(C(C1)(C)C)(C(=O)NCCOc1nonc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H20FN3O3/c1-11-14(21-24-20-11)23-9-8-19-15(22)17(10-16(17,2)3)12-4-6-13(18)7-5-12/h4-7H,8-10H2,1-3H3,(H,19,22)
• InChIKey: FWKVLAROJJWZFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.351493
• LogD (pH = 7.4): 2.351493
• Log P: 2.351493
• 摩尔折射率: 86.4257 cm^3
• 极化性: 32.445377 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6