N-(2,4-dimethylphenyl)-2-[(2-phenoxyethyl)amino]acetamide

• ChemBase编号: 399697
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNCCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCCOc1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-8-9-17(15(2)12-14)20-18(21)13-19-10-11-22-16-6-4-3-5-7-16/h3-9,12,19H,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: GMDWQGZXIAAUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-[(2-phenoxyethyl)amino]acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-[(2-phenoxyethyl)amino]acetamide
• 别名: N-(2,4-dimethylphenyl)-2-[(2-phenoxyethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.959184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91456926
• LogD (pH = 7.4): 2.648883
• Log P: 3.390299
• 摩尔折射率: 89.6899 cm^3
• 极化性: 34.22677 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.96
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7