N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 732041
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: C1(C(C1)(C)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1CC1(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO2/c1-17(2)11-15(17)16(20)19(9-4-10-21-3)12-13-5-7-14(18)8-6-13/h5-8,15H,4,9-12H2,1-3H3
• InChIKey: YBFMZRXDMNGBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.664085
• LogD (pH = 7.4): 2.6640856
• Log P: 2.6640856
• 摩尔折射率: 81.4201 cm^3
• 极化性: 31.413452 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7