N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 360515
• 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)cc(F)ccc1
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H19FN2O3/c1-20(2)16(11-4-3-5-13(18)8-11)17(23)19-10-12-6-7-14(21)9-15(12)22/h3-9,16,21-22H,10H2,1-2H3,(H,19,23)
• InChIKey: JGPBNXRIGLWBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-(2,4-dihydroxybenzyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.074733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.86314887
• LogD (pH = 7.4): 2.1519048
• Log P: 2.2813601
• 摩尔折射率: 85.9403 cm^3
• 极化性: 32.74226 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