2-(3,5-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide

• ChemBase编号: 778559
• 分子式: C13H15F2NO3
• 平均质量: 271.2599064
• 单一同位素质量: 271.10199979
• SMILES: C(=O)(NCC1OCCOC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)NCC1COCCO1
• InChI: InChI=1S/C13H15F2NO3/c14-10-3-9(4-11(15)6-10)5-13(17)16-7-12-8-18-1-2-19-12/h3-4,6,12H,1-2,5,7-8H2,(H,16,17)
• InChIKey: SEXCSADEXWTTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
• 别名: 2-(3,5-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.836669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1074225
• LogD (pH = 7.4): 1.1074224
• Log P: 1.1074226
• 摩尔折射率: 64.3055 cm^3
• 极化性: 24.587234 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.51
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4