4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide

• ChemBase编号: 426216
• 分子式: C17H16FNO3
• 平均质量: 301.3122432
• 单一同位素质量: 301.1114216
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1cc(c(cc1)F)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C17H16FNO3/c1-11-9-13(5-8-15(11)18)17(22)19(2)10-16(21)12-3-6-14(20)7-4-12/h3-9,20H,10H2,1-2H3
• InChIKey: VMJLXTIKLZXJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide
• IUPAC传统名: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide
• 别名: 4-fluoro-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 7.729209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8534813
• LogD (pH = 7.4): 2.690475
• Log P: 2.8560185
• 摩尔折射率: 82.07 cm^3
• 极化性: 30.386806 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.83
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4