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

• ChemBase编号: 606852
• 分子式: C14H14N6O4
• 平均质量: 330.29876
• 单一同位素质量: 330.10765296
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)CN1C(=O)NC(=O)C1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C14H14N6O4/c1-8(16-10(21)6-20-7-11(22)17-14(20)23)13-18-12(19-24-13)9-2-4-15-5-3-9/h2-5,8H,6-7H2,1H3,(H,16,21)(H,17,22,23)
• InChIKey: QCCZASQGILRONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.615161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7270135
• LogD (pH = 7.4): -0.72905403
• Log P: -0.72643286
• 摩尔折射率: 91.0501 cm^3
• 极化性: 30.777187 Å^3
• 极化表面积: 130.32 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: 7
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.33
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5