N,N'-bis(3-methoxyphenyl)ethanediamide

• ChemBase编号: 175956
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1c(cc(cc1)NC(=O)C(=O)Nc1cccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C16H16N2O4/c1-21-13-7-3-5-11(9-13)17-15(19)16(20)18-12-6-4-8-14(10-12)22-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: YNSLSJWLSPXXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis(3-methoxyphenyl)ethanediamide
• IUPAC传统名: N,N'-bis(3-methoxyphenyl)ethanediamide
• 别名: N1,N2-Bis(3-methoxyphenyl)ethanediamide; N,N’-Bis(3-methoxyphenyl)ethane-diamide; m-Oxanisidide

登记号

• CAS号: 60169-98-4
• PubChem SID: 164231866
• PubChem CID: 4367251

理论计算性质

• Acid pKa: 10.646986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2895067
• LogD (pH = 7.4): 2.2892761
• Log P: 2.2895098
• 摩尔折射率: 83.9196 cm^3
• 极化性: 31.051058 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O845055

The N,N’-Disubstituted dithiooxamides, a new group of potential tuberculostatics.

参考文献

• Waisser, K., et al.: Pharmazie, 43, 655 (1988)