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

• ChemBase编号: 856248
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H20N4O2/c1-12-19-13(11-23-12)10-21-15-5-3-2-4-14(15)20-17(16(21)22)6-8-18-9-7-17/h2-5,11,18,20H,6-10H2,1H3
• InChIKey: UUWNCECIHVHRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.876289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2105756
• LogD (pH = 7.4): -2.3189137
• Log P: -0.008064136
• 摩尔折射率: 87.1083 cm^3
• 极化性: 32.96988 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.11
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 2