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

• ChemBase编号: 416320
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(nonc1C)OCCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCOc1nonc1C
• InChI: InChI=1S/C15H18N4O4/c1-10-5-3-4-6-12(10)17-14(21)9-13(20)16-7-8-22-15-11(2)18-23-19-15/h3-6H,7-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: NTBKSCDUEDUFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.170129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99206203
• LogD (pH = 7.4): 0.9920613
• Log P: 0.99206203
• 摩尔折射率: 84.853 cm^3
• 极化性: 30.960712 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.94
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7