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

• ChemBase编号: 479557
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c1(c(C(=O)NC)cccc1)c1cc(c(cc1)OC)C
• Canonical SMILES: CNC(=O)c1ccccc1c1ccc(c(c1)C)OC
• InChI: InChI=1S/C16H17NO2/c1-11-10-12(8-9-15(11)19-3)13-6-4-5-7-14(13)16(18)17-2/h4-10H,1-3H3,(H,17,18)
• InChIKey: ILKVMSWIWPADTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0505376
• LogD (pH = 7.4): 3.0505376
• Log P: 3.0505376
• 摩尔折射率: 76.6737 cm^3
• 极化性: 30.264757 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: 2.59
• LOG S: -3.27
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3