N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 672293
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C1(C(=O)N(Cc2ccc(cc2)CC)CCOC)(C(F)(F)F)CC1
• Canonical SMILES: COCCN(C(=O)C1(CC1)C(F)(F)F)Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H22F3NO2/c1-3-13-4-6-14(7-5-13)12-21(10-11-23-2)15(22)16(8-9-16)17(18,19)20/h4-7H,3,8-12H2,1-2H3
• InChIKey: ZJOVFXRTRIHDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.752789
• LogD (pH = 7.4): 3.752789
• Log P: 3.752789
• 摩尔折射率: 82.3903 cm^3
• 极化性: 30.921642 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.01
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7