2-(2,5-dimethoxyphenyl)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 443745
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: n1c(onc1CCNC(=O)Cc1c(ccc(c1)OC)OC)CO
• Canonical SMILES: COc1ccc(cc1CC(=O)NCCc1noc(n1)CO)OC
• InChI: InChI=1S/C15H19N3O5/c1-21-11-3-4-12(22-2)10(7-11)8-14(20)16-6-5-13-17-15(9-19)23-18-13/h3-4,7,19H,5-6,8-9H2,1-2H3,(H,16,20)
• InChIKey: ZUYYVAQXQPRXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.81268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28377366
• LogD (pH = 7.4): 0.283772
• Log P: 0.28377366
• 摩尔折射率: 82.5926 cm^3
• 极化性: 31.208555 Å^3
• 极化表面积: 106.71 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: 7
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.42
• 极化表面积: 106.71 Å^2
• 可自由旋转的化学键: 8