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

• ChemBase编号: 555478
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O4/c1-16(2)14(24)22(15(25)20-16)9-11(23)18-8-6-12-19-13(21-26-12)10-5-3-4-7-17-10/h3-5,7H,6,8-9H2,1-2H3,(H,18,23)(H,20,25)
• InChIKey: WEGQHBZTKKADSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.020068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12040124
• LogD (pH = 7.4): 0.1202993
• Log P: 0.12040255
• 摩尔折射率: 100.0908 cm^3
• 极化性: 34.43285 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.7
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6