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

• ChemBase编号: 741981
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)CC(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)CC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H26N2O5/c1-4-28-18-8-6-5-7-15(18)11-12-22-20(24)14-21(25)23-17-13-16(26-2)9-10-19(17)27-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MFULKOUVGVOMQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.946537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4168465
• LogD (pH = 7.4): 2.4168348
• Log P: 2.4168465
• 摩尔折射率: 107.4898 cm^3
• 极化性: 40.94374 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.95
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10