N-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 767974
• 分子式: C13H17ClFNO2
• 平均质量: 273.7309832
• 单一同位素质量: 273.09318469
• SMILES: C(=O)(C(COC)(C)C)NCc1c(c(Cl)ccc1)F
• Canonical SMILES: COCC(C(=O)NCc1cccc(c1F)Cl)(C)C
• InChI: InChI=1S/C13H17ClFNO2/c1-13(2,8-18-3)12(17)16-7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: ZFKPSGSXSYVTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-(3-chloro-2-fluorobenzyl)-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.869317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8264992
• LogD (pH = 7.4): 2.8264992
• Log P: 2.8264992
• 摩尔折射率: 69.2247 cm^3
• 极化性: 26.734426 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: 2.2
• LOG S: -3.08
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5