N-benzyl-2,3-difluoro-N-(3-hydroxy-2-methylpropyl)-4-methylbenzamide

• ChemBase编号: 846426
• 分子式: C19H21F2NO2
• 平均质量: 333.3723464
• 单一同位素质量: 333.15403536
• SMILES: c1(C(=O)N(CC(CO)C)Cc2ccccc2)c(c(c(cc1)C)F)F
• Canonical SMILES: OCC(CN(C(=O)c1ccc(c(c1F)F)C)Cc1ccccc1)C
• InChI: InChI=1S/C19H21F2NO2/c1-13(12-23)10-22(11-15-6-4-3-5-7-15)19(24)16-9-8-14(2)17(20)18(16)21/h3-9,13,23H,10-12H2,1-2H3
• InChIKey: RIURFJBNVGZALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2,3-difluoro-N-(3-hydroxy-2-methylpropyl)-4-methylbenzamide
• IUPAC传统名: N-benzyl-2,3-difluoro-N-(3-hydroxy-2-methylpropyl)-4-methylbenzamide
• 别名: N-benzyl-2,3-difluoro-N-(3-hydroxy-2-methylpropyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.439425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6437178
• LogD (pH = 7.4): 3.643718
• Log P: 3.643718
• 摩尔折射率: 90.5905 cm^3
• 极化性: 33.69203 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.92
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6