N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 413993
• 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(cc(cc1)F)Cl
• Canonical SMILES: COCC(C(=O)NCc1ccc(cc1Cl)F)(C)C
• InChI: InChI=1S/C13H17ClFNO2/c1-13(2,8-18-3)12(17)16-7-9-4-5-10(15)6-11(9)14/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: KLOSAFDXCDJBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-(2-chloro-4-fluorobenzyl)-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.873759
• 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: 26.715961 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: 1.65
• LOG S: -2.61
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5