3-(5-fluoro-2-methylphenyl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 606380
• 分子式: C16H16FNO2
• 平均质量: 273.3021432
• 单一同位素质量: 273.11650698
• SMILES: c1(c2c(ccc(c2)F)C)cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1cc(F)ccc1C)OC
• InChI: InChI=1S/C16H16FNO2/c1-10-4-6-12(17)9-13(10)14-8-11(16(19)18-2)5-7-15(14)20-3/h4-9H,1-3H3,(H,18,19)
• InChIKey: AFNPYNWVDRFOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methylphenyl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-(5-fluoro-2-methylphenyl)-4-methoxy-N-methylbenzamide
• 别名: 5'-fluoro-6-methoxy-N,2'-dimethylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1932392
• LogD (pH = 7.4): 3.1932397
• Log P: 3.1932397
• 摩尔折射率: 76.8901 cm^3
• 极化性: 29.876364 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.77
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3