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

• ChemBase编号: 719999
• 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)Cc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1CN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C18H22N4O2/c1-12-14(13(2)24-21-12)11-22-16-6-4-3-5-15(16)20-18(17(22)23)7-9-19-10-8-18/h3-6,19-20H,7-11H2,1-2H3
• InChIKey: AMZOLGIYVLIMFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.54098475
• 摩尔折射率: 93.6636 cm^3
• 极化性: 34.73161 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.884544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6615646
• LogD (pH = 7.4): -1.7698653

Provided by Chembridge

• Log P: 1.57
• LOG S: -2.92
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2