N'-(3-ethylphenyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanediamide

• ChemBase编号: 613703
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(onc1c1ccccc1)C(NC(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-3-16-8-7-11-18(14-16)24-20(28)13-12-19(27)23-15(2)22-25-21(26-29-22)17-9-5-4-6-10-17/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: JGQSUOCSJPZMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.584462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0547676
• LogD (pH = 7.4): 4.054765
• Log P: 4.0547676
• 摩尔折射率: 122.6361 cm^3
• 极化性: 42.36838 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.78
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8