N-(2,3-dimethylphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}acetamide

• ChemBase编号: 612474
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(NC(=O)CNCCc2ccc(cc2)OC)c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCNCC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-4-6-18(15(14)2)21-19(22)13-20-12-11-16-7-9-17(23-3)10-8-16/h4-10,20H,11-13H2,1-3H3,(H,21,22)
• InChIKey: OYUAXBNPILXOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}acetamide
• 别名: N-(2,3-dimethylphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.65666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72123545
• LogD (pH = 7.4): 2.3530865
• Log P: 3.6017125
• 摩尔折射率: 94.9685 cm^3
• 极化性: 35.990726 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: 2.9
• LOG S: -3.96
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7