2-fluoro-6-methoxy-N-(3-methoxy-2,2-dimethylpropyl)benzamide

• ChemBase编号: 599564
• 分子式: C14H20FNO3
• 平均质量: 269.3119032
• 单一同位素质量: 269.14272173
• SMILES: c1(C(=O)NCC(COC)(C)C)c(F)cccc1OC
• Canonical SMILES: COCC(CNC(=O)c1c(F)cccc1OC)(C)C
• InChI: InChI=1S/C14H20FNO3/c1-14(2,9-18-3)8-16-13(17)12-10(15)6-5-7-11(12)19-4/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: GXAJWZPRMDVIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-(3-methoxy-2,2-dimethylpropyl)benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-(3-methoxy-2,2-dimethylpropyl)benzamide
• 别名: 2-fluoro-6-methoxy-N-(3-methoxy-2,2-dimethylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.530034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0172522
• LogD (pH = 7.4): 2.0172493
• Log P: 2.0172522
• 摩尔折射率: 71.3809 cm^3
• 极化性: 27.13031 Å^3
• 极化表面积: 47.56 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: 1.28
• LOG S: -2.26
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6