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

• ChemBase编号: 706513
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(no1)C(C)C
• Canonical SMILES: O=C1N(Cc2onc(c2)C(C)C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-11-14(25-22-16)12-23-17-6-4-3-5-15(17)21-19(18(23)24)7-9-20-10-8-19/h3-6,11,13,20-21H,7-10,12H2,1-2H3
• InChIKey: PSGVTEUEIPYESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(3-isopropyl-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): -1.6975607
• LogD (pH = 7.4): -0.8059028
• Log P: 1.5049467
• 摩尔折射率: 97.5928 cm^3
• 极化性: 36.64635 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: 1.99
• LOG S: -3.38
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 3