2-(2,4-difluorophenoxy)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 364518
• 分子式: C21H18F2N2O2
• 平均质量: 368.3766264
• 单一同位素质量: 368.13363427
• SMILES: C(NC(=O)COc1c(cc(cc1)F)F)(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C21H18F2N2O2/c1-14-2-4-15(5-3-14)21(16-8-10-24-11-9-16)25-20(26)13-27-19-7-6-17(22)12-18(19)23/h2-12,21H,13H2,1H3,(H,25,26)
• InChIKey: VLAMWZMNSYIEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[(4-methylphenyl)(4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.207783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6938722
• LogD (pH = 7.4): 3.7985346
• Log P: 3.8001575
• 摩尔折射率: 97.5372 cm^3
• 极化性: 37.12314 Å^3
• 极化表面积: 51.22 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: 3.81
• LOG S: -3.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6