N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 759541
• 分子式: C14H20FNO3
• 平均质量: 269.3119032
• 单一同位素质量: 269.14272173
• SMILES: C(=O)(C(COC)(C)C)NCc1cc(c(cc1)OC)F
• Canonical SMILES: COCC(C(=O)NCc1ccc(c(c1)F)OC)(C)C
• InChI: InChI=1S/C14H20FNO3/c1-14(2,9-18-3)13(17)16-8-10-5-6-12(19-4)11(15)7-10/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: IKJJAIWECQFIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-(3-fluoro-4-methoxybenzyl)-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.575938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0647833
• LogD (pH = 7.4): 2.0647833
• Log P: 2.0647833
• 摩尔折射率: 70.8831 cm^3
• 极化性: 27.332619 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: 1.37
• LOG S: -2.33
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6