N-[2-(dimethylamino)ethyl]-2-methoxy-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 457526
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N(C(=O)COC)(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: COCC(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C15H24N2O2/c1-13-7-5-6-8-14(13)11-17(10-9-16(2)3)15(18)12-19-4/h5-8H,9-12H2,1-4H3
• InChIKey: XWUOKOKZXBKTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.781086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3547307
• LogD (pH = 7.4): 0.40066913
• Log P: 1.4994813
• 摩尔折射率: 78.3856 cm^3
• 极化性: 30.24966 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.26
• LOG S: -3.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7