N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 553700
• 分子式: C14H20FNO2
• 平均质量: 253.3125032
• 单一同位素质量: 253.14780711
• SMILES: C(=O)(C(COC)(C)C)NCc1c(ccc(c1)F)C
• Canonical SMILES: COCC(C(=O)NCc1cc(F)ccc1C)(C)C
• InChI: InChI=1S/C14H20FNO2/c1-10-5-6-12(15)7-11(10)8-16-13(17)14(2,3)9-18-4/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: MRIVDUXVXNUALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-(5-fluoro-2-methylbenzyl)-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.854898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7358758
• LogD (pH = 7.4): 2.7358758
• Log P: 2.7358758
• 摩尔折射率: 69.4611 cm^3
• 极化性: 26.550026 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.72
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5