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

• ChemBase编号: 781961
• 分子式: C14H14N6O4
• 平均质量: 330.29876
• 单一同位素质量: 330.10765296
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H14N6O4/c1-8(17-10(21)7-20-11(22)6-16-14(20)23)13-18-12(19-24-13)9-3-2-4-15-5-9/h2-5,8H,6-7H2,1H3,(H,16,23)(H,17,21)
• InChIKey: IDOYOSYHCYWEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73220724
• LogD (pH = 7.4): -0.7265471
• Log P: -0.72643286
• 摩尔折射率: 91.0501 cm^3
• 极化性: 30.778624 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: -0.63
• LOG S: -2.38
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5