4'-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 816820
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H22N4O2/c1-2-13-11-14(24-21-13)12-22-16-6-4-3-5-15(16)20-18(17(22)23)7-9-19-10-8-18/h3-6,11,19-20H,2,7-10,12H2,1H3
• InChIKey: KQYTWJQXDUCGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2405477
• LogD (pH = 7.4): -1.3488891
• Log P: 0.9619604
• 摩尔折射率: 93.0183 cm^3
• 极化性: 34.808113 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 3