3-(3-acetamidophenyl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 472776
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1ccc(cc1c1cccc(c1)NC(=O)C)C(=O)NC
• InChI: InChI=1S/C17H18N2O3/c1-11(20)19-14-6-4-5-12(9-14)15-10-13(17(21)18-2)7-8-16(15)22-3/h4-10H,1-3H3,(H,18,21)(H,19,20)
• InChIKey: WYUVJDWEMYNYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetamidophenyl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-(3-acetamidophenyl)-4-methoxy-N-methylbenzamide
• 别名: 3'-(acetylamino)-6-methoxy-N-methyl-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.145956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7748263
• LogD (pH = 7.4): 1.7748265
• Log P: 1.7748266
• 摩尔折射率: 86.4955 cm^3
• 极化性: 33.34457 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.43
• LOG S: -2.6
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4