N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)ethanediamide

• ChemBase编号: 191590
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(C(=O)NCCc1cc(c(cc1)OC)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H22N2O5/c1-24-15-7-5-14(6-8-15)21-19(23)18(22)20-11-10-13-4-9-16(25-2)17(12-13)26-3/h4-9,12H,10-11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: JEGDHORTBVGJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)ethanediamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)ethanediamide

登记号

• PubChem SID: 164247500
• PubChem CID: 1595627

理论计算性质

• Acid pKa: 11.529507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.127404
• LogD (pH = 7.4): 2.127374
• Log P: 2.1274042
• 摩尔折射率: 98.192 cm^3
• 极化性: 37.269737 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds