2-{2-[2-(dimethylamino)phenyl]-4-methylphenoxy}acetamide

• ChemBase编号: 714439
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c2c(N(C)C)cccc2)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1ccccc1N(C)C)C
• InChI: InChI=1S/C17H20N2O2/c1-12-8-9-16(21-11-17(18)20)14(10-12)13-6-4-5-7-15(13)19(2)3/h4-10H,11H2,1-3H3,(H2,18,20)
• InChIKey: VURXTVMQLGIWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)phenyl]-4-methylphenoxy}acetamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)phenyl]-4-methylphenoxy}acetamide
• 别名: 2-{[2'-(dimethylamino)-5-methylbiphenyl-2-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 16.09159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6716473
• LogD (pH = 7.4): 2.7541456
• Log P: 2.7553058
• 摩尔折射率: 85.034 cm^3
• 极化性: 33.455013 Å^3
• 极化表面积: 55.56 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.7
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5