N-(2,4-dimethylphenyl)-N'-(2-methoxyethyl)-N'-[(2-methylphenyl)methyl]propanediamide

• ChemBase编号: 492519
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1ccc(cc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-16-9-10-20(18(3)13-16)23-21(25)14-22(26)24(11-12-27-4)15-19-8-6-5-7-17(19)2/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)
• InChIKey: GJMHQLJFNYLDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-(2-methoxyethyl)-N'-[(2-methylphenyl)methyl]propanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-(2-methoxyethyl)-N'-[(2-methylphenyl)methyl]propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-N-(2-methylbenzyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.159862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.961356
• LogD (pH = 7.4): 3.9613552
• Log P: 3.961356
• 摩尔折射率: 109.6604 cm^3
• 极化性: 41.201065 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8