2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 727054
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCO)c(cc(cc1)C)F
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1F)C)Cc1ccccc1C
• InChI: InChI=1S/C18H20FNO2/c1-13-7-8-16(17(19)11-13)18(22)20(9-10-21)12-15-6-4-3-5-14(15)2/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: RBROBEUZXQTXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-[(2-methylphenyl)methyl]benzamide
• 别名: 2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4751542
• LogD (pH = 7.4): 3.4751542
• Log P: 3.4751542
• 摩尔折射率: 86.1335 cm^3
• 极化性: 32.080738 Å^3
• 极化表面积: 40.54 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: 2.27
• LOG S: -3.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5