N-ethyl-1-(2-fluorophenyl)-N-(2-methylprop-2-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 827204
• 分子式: C16H20FNO
• 平均质量: 261.3345032
• 单一同位素质量: 261.15289249
• SMILES: C1(C(=O)N(CC(=C)C)CC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCN(C(=O)C1(CC1)c1ccccc1F)CC(=C)C
• InChI: InChI=1S/C16H20FNO/c1-4-18(11-12(2)3)15(19)16(9-10-16)13-7-5-6-8-14(13)17/h5-8H,2,4,9-11H2,1,3H3
• InChIKey: GOAZIBBPBJIICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-fluorophenyl)-N-(2-methylprop-2-en-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-ethyl-1-(2-fluorophenyl)-N-(2-methylprop-2-en-1-yl)cyclopropane-1-carboxamide
• 别名: N-ethyl-1-(2-fluorophenyl)-N-(2-methylprop-2-en-1-yl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.360799
• LogD (pH = 7.4): 3.3607993
• Log P: 3.3607993
• 摩尔折射率: 74.6642 cm^3
• 极化性: 28.626722 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.8
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5