N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide

• ChemBase编号: 569592
• 分子式: C13H13F4NO3
• 平均质量: 307.2408328
• 单一同位素质量: 307.08315616
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C1OCCOC1)(F)(F)F
• Canonical SMILES: O=C(C1OCCOC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO3/c14-10-2-1-9(13(15,16)17)5-8(10)6-18-12(19)11-7-20-3-4-21-11/h1-2,5,11H,3-4,6-7H2,(H,18,19)
• InChIKey: YRTHVVDFPUDWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.36707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.757745
• LogD (pH = 7.4): 1.757704
• Log P: 1.7577456
• 摩尔折射率: 65.4385 cm^3
• 极化性: 24.371532 Å^3
• 极化表面积: 47.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.52
• 极化表面积: 47.56 Å^2