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

• ChemBase编号: 541330
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc(no1)c1ncccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O4/c1-21-11(15(24)22(2)16(21)25)9-12(23)18-8-6-13-19-14(20-26-13)10-5-3-4-7-17-10/h3-5,7,11H,6,8-9H2,1-2H3,(H,18,23)
• InChIKey: SBJWNGWSDCPKQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07195627
• LogD (pH = 7.4): -0.07195632
• Log P: -0.07195625
• 摩尔折射率: 100.225 cm^3
• 极化性: 34.43285 Å^3
• 极化表面积: 121.53 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: 1
• Log P: -1.71
• LOG S: -1.66
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 6