N-[(3,4,5-trifluorophenyl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 547114
• 分子式: C12H12F3NO3
• 平均质量: 275.2237896
• 单一同位素质量: 275.07692791
• SMILES: c1(c(cc(cc1F)CNC(=O)C1OCCOC1)F)F
• Canonical SMILES: O=C(C1OCCOC1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H12F3NO3/c13-8-3-7(4-9(14)11(8)15)5-16-12(17)10-6-18-1-2-19-10/h3-4,10H,1-2,5-6H2,(H,16,17)
• InChIKey: KIEDTEXZOQAYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4,5-trifluorophenyl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[(3,4,5-trifluorophenyl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-(3,4,5-trifluorobenzyl)-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5565605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1653006
• LogD (pH = 7.4): 1.1652741
• Log P: 1.165301
• 摩尔折射率: 59.8976 cm^3
• 极化性: 22.615969 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.66
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3