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

• ChemBase编号: 388917
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)c1occc1
• Canonical SMILES: O=C1N(Cc2noc(n2)c2ccco2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H19N5O3/c25-18-19(7-9-20-10-8-19)22-13-4-1-2-5-14(13)24(18)12-16-21-17(27-23-16)15-6-3-11-26-15/h1-6,11,20,22H,7-10,12H2
• InChIKey: LQJNZIVSNHCEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.117381
• LogD (pH = 7.4): -1.1243559
• Log P: 1.1995413
• 摩尔折射率: 110.0997 cm^3
• 极化性: 37.51846 Å^3
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3