3-[({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 693796
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: c1(nc(no1)CNC(=O)Nc1cc(N2C(=O)CCC2C)ccc1)C(=O)N
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H18N6O4/c1-9-5-6-13(23)22(9)11-4-2-3-10(7-11)19-16(25)18-8-12-20-15(14(17)24)26-21-12/h2-4,7,9H,5-6,8H2,1H3,(H2,17,24)(H2,18,19,25)
• InChIKey: KUNFIFNGCIQOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[({[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]amino}carbonyl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.139374
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2194656
• LogD (pH = 7.4): 0.21941468
• Log P: 0.21946624
• 摩尔折射率: 93.0824 cm^3
• 极化性: 33.74349 Å^3
• 极化表面积: 143.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 143.45 Å^2
• 可自由旋转的化学键: 5