N-[(2,4-difluorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 613013
• 分子式: C19H21F2NO2
• 平均质量: 333.3723464
• 单一同位素质量: 333.15403536
• SMILES: C(=O)(NCc1c(cc(cc1)F)F)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H21F2NO2/c1-19(2,24)10-9-13-3-5-14(6-4-13)18(23)22-12-15-7-8-16(20)11-17(15)21/h3-8,11,24H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: KOLLUMQBMPVSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2,4-difluorobenzyl)-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.899586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.720471
• LogD (pH = 7.4): 3.720471
• Log P: 3.720471
• 摩尔折射率: 90.3074 cm^3
• 极化性: 33.68914 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 3.45
• LOG S: -4.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6