1-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 427710
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: C(c1c(CCNC(=O)C2(COC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-22-11-15(8-4-9-15)14(21)20-10-7-12-5-2-3-6-13(12)16(17,18)19/h2-3,5-6H,4,7-11H2,1H3,(H,20,21)
• InChIKey: VMEOFVYWWXPFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.018921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.227105
• LogD (pH = 7.4): 3.227105
• Log P: 3.2271051
• 摩尔折射率: 77.731 cm^3
• 极化性: 29.161627 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7