1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 714528
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1c1ccccc1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-18-20(23-16-9-5-4-8-15(16)21-18)10-12-25(13-11-20)19-22-17(27-24-19)14-6-2-1-3-7-14/h1-9,23H,10-13H2,(H,21,26)
• InChIKey: XOZJCGKMPKRLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9127176
• LogD (pH = 7.4): 2.9127173
• Log P: 2.9127188
• 摩尔折射率: 116.2088 cm^3
• 极化性: 38.375023 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.96
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 2