N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

• ChemBase编号: 572057
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(C(=O)C(=O)N(CCc2ncon2)C)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: CN(C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1)CCc1ncon1
• InChI: InChI=1S/C21H18N4O3/c1-24(12-10-18-22-14-28-23-18)21(27)20(26)19-17(15-7-3-2-4-8-15)13-16-9-5-6-11-25(16)19/h2-9,11,13-14H,10,12H2,1H3
• InChIKey: PGLUPXCTCTXQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5518684
• LogD (pH = 7.4): 2.5518684
• Log P: 2.5518684
• 摩尔折射率: 106.4065 cm^3
• 极化性: 40.970573 Å^3
• 极化表面积: 80.71 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 80.71 Å^2
• 可自由旋转的化学键: 6