N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 602485
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(C(C(=O)NCc2c(cc(cc2)O)O)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccc(cc1O)O)C
• InChI: InChI=1S/C17H19FN2O3/c1-20(2)16(13-5-3-4-6-14(13)18)17(23)19-10-11-7-8-12(21)9-15(11)22/h3-9,16,21-22H,10H2,1-2H3,(H,19,23)
• InChIKey: SWYUMVDTFNLJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-(2,4-dihydroxybenzyl)-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.072489
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4718685
• LogD (pH = 7.4): 2.2434313
• Log P: 2.2813601
• 摩尔折射率: 85.9403 cm^3
• 极化性: 32.74209 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.32
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5