N'-(2,4-dimethoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanediamide

• ChemBase编号: 702410
• 分子式: C16H20N4O6
• 平均质量: 364.3532
• 单一同位素质量: 364.13828438
• SMILES: c1(nonc1C)OCCNC(=O)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H20N4O6/c1-10-16(20-26-19-10)25-7-6-17-14(21)9-15(22)18-12-5-4-11(23-2)8-13(12)24-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: QFBPCFXRKWAJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanediamide
• IUPAC传统名: N'-(2,4-dimethoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanediamide
• 别名: N-(2,4-dimethoxyphenyl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 12.426426
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.16329809
• LogD (pH = 7.4): 0.16329423
• Log P: 0.16329813
• 摩尔折射率: 92.7382 cm^3
• 极化性: 34.318485 Å^3
• 极化表面积: 124.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.99
• 极化表面积: 124.81 Å^2
• 可自由旋转的化学键: 9