1-(methoxymethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 404397
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C1(C(=O)NCc2cc(OC(F)(F)F)ccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-10-14(6-3-7-14)13(20)19-9-11-4-2-5-12(8-11)22-15(16,17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: APYFWZNAKCOGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[3-(trifluoromethoxy)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.621424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4917068
• LogD (pH = 7.4): 3.4917068
• Log P: 3.491707
• 摩尔折射率: 70.0726 cm^3
• 极化性: 28.11245 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.45
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7