N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(3-fluoro-4-hydroxyphenyl)acetamide

• ChemBase编号: 330773
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(c(CNC(=O)Cc2cc(c(cc2)O)F)cccn1)N(C)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H18FN3O2/c1-20(2)16-12(4-3-7-18-16)10-19-15(22)9-11-5-6-14(21)13(17)8-11/h3-8,21H,9-10H2,1-2H3,(H,19,22)
• InChIKey: CQEXKFCFXWOYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(3-fluoro-4-hydroxyphenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(3-fluoro-4-hydroxyphenyl)acetamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(3-fluoro-4-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.409901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3296788
• LogD (pH = 7.4): 2.0072415
• Log P: 2.0761662
• 摩尔折射率: 83.4796 cm^3
• 极化性: 30.863384 Å^3
• 极化表面积: 65.46 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: 1.04
• LOG S: -1.72
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5