N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide

• ChemBase编号: 846680
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)CC(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O4/c1-14-5-6-15(2)16(11-14)9-10-22-20(24)13-21(25)23-18-8-7-17(26-3)12-19(18)27-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: YLSIVGULTZBVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide
• 别名: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.432951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2445526
• LogD (pH = 7.4): 3.2445488
• Log P: 3.2445526
• 摩尔折射率: 106.3604 cm^3
• 极化性: 40.1018 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8