N'-(5-methyl-1,2-oxazol-3-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]ethanediamide

• ChemBase编号: 859818
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)CC(NC(=O)C(=O)Nc2noc(c2)C)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H18N4O4/c1-10-4-3-5-13(6-10)21-9-12(8-15(21)22)18-16(23)17(24)19-14-7-11(2)25-20-14/h3-7,12H,8-9H2,1-2H3,(H,18,23)(H,19,20,24)
• InChIKey: NQNNIIUSOMFYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-methyl-1,2-oxazol-3-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]ethanediamide
• IUPAC传统名: N'-(5-methyl-1,2-oxazol-3-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]ethanediamide
• 别名: N-(5-methylisoxazol-3-yl)-N'-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.241556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1608678
• LogD (pH = 7.4): 1.1602838
• Log P: 1.1608756
• 摩尔折射率: 91.2596 cm^3
• 极化性: 33.455425 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.23
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4