4-acetamido-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylbenzamide

• ChemBase编号: 329668
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)F)C)c1cc(c(NC(=O)C)cc1)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1ccc(c(c1)C)NC(=O)C)C
• InChI: InChI=1S/C19H21FN2O3/c1-11-9-15(5-7-17(11)22-13(3)23)19(24)21-12(2)14-6-8-18(25-4)16(20)10-14/h5-10,12H,1-4H3,(H,21,24)(H,22,23)
• InChIKey: OIRJAFALOXAJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylbenzamide
• IUPAC传统名: 4-acetamido-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylbenzamide
• 别名: 4-(acetylamino)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.845075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9247725
• LogD (pH = 7.4): 2.9247725
• Log P: 2.9247727
• 摩尔折射率: 95.6483 cm^3
• 极化性: 35.279743 Å^3
• 极化表面积: 67.43 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: 2.97
• LOG S: -4.25
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5