N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide

• ChemBase编号: 702120
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(c(cc(cc1OC)CNC(=O)CC(=O)Nc1c(ccc(c1)C)C)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC(=O)Nc2cc(C)ccc2C)cc(c1OC)OC
• InChI: InChI=1S/C21H26N2O5/c1-13-6-7-14(2)16(8-13)23-20(25)11-19(24)22-12-15-9-17(26-3)21(28-5)18(10-15)27-4/h6-10H,11-12H2,1-5H3,(H,22,24)(H,23,25)
• InChIKey: MUGZCFXBAIGPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(3,4,5-trimethoxybenzyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.172607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7982202
• LogD (pH = 7.4): 2.7982194
• Log P: 2.7982202
• 摩尔折射率: 108.0686 cm^3
• 极化性: 40.793285 Å^3
• 极化表面积: 85.89 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.5
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8