3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 550382
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6O4/c22-11(4-3-10-14(23)20-15(24)18-10)17-7-5-12-19-13(21-25-12)9-2-1-6-16-8-9/h1-2,6,8,10H,3-5,7H2,(H,17,22)(H2,18,20,23,24)
• InChIKey: JKSOFKJWJBAZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.632004
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6617612
• LogD (pH = 7.4): -0.65853316
• Log P: -0.6559435
• 摩尔折射率: 95.5586 cm^3
• 极化性: 32.601257 Å^3
• 极化表面积: 139.11 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: 7
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.07
• 极化表面积: 139.11 Å^2
• 可自由旋转的化学键: 7