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

• ChemBase编号: 478592
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C17H19FN2O2/c1-20(2)16(13-5-7-14(18)8-6-13)17(22)19-11-12-3-9-15(21)10-4-12/h3-10,16,21H,11H2,1-2H3,(H,19,22)
• InChIKey: CBXXDPUPIJLVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0620581
• LogD (pH = 7.4): 2.4318876
• Log P: 2.5849254
• 摩尔折射率: 83.9594 cm^3
• 极化性: 32.116024 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5