1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 368602
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(=O)(NC(C(F)(F)F)c1cnccc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H17F3N2O2/c1-21-9-13(5-3-6-13)12(20)19-11(14(15,16)17)10-4-2-7-18-8-10/h2,4,7-8,11H,3,5-6,9H2,1H3,(H,19,20)
• InChIKey: WIVDHISCZDEKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.149777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7966199
• LogD (pH = 7.4): 1.8501441
• Log P: 1.8577863
• 摩尔折射率: 69.9657 cm^3
• 极化性: 26.542036 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6