2-(3-methoxyphenoxy)-N-[2-(4-methylphenyl)propan-2-yl]acetamide

• ChemBase编号: 366236
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(NC(=O)COc1cc(OC)ccc1)(c1ccc(cc1)C)(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)NC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C19H23NO3/c1-14-8-10-15(11-9-14)19(2,3)20-18(21)13-23-17-7-5-6-16(12-17)22-4/h5-12H,13H2,1-4H3,(H,20,21)
• InChIKey: PQSKCQIJIKJIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-N-[2-(4-methylphenyl)propan-2-yl]acetamide
• IUPAC传统名: 2-(3-methoxyphenoxy)-N-[2-(4-methylphenyl)propan-2-yl]acetamide
• 别名: 2-(3-methoxyphenoxy)-N-[1-methyl-1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.302868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4876661
• LogD (pH = 7.4): 3.4876657
• Log P: 3.4876661
• 摩尔折射率: 90.4987 cm^3
• 极化性: 35.29415 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.76
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6