3-azido-1-ethyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase编号: 83594
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: N1(C(=O)C(c2ccccc2)(C(=O)c2ccccc12)N=[N+]=[N-])CC
• Canonical SMILES: [N-]=[N+]=NC1(c2ccccc2)C(=O)N(CC)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H14N4O2/c1-2-21-14-11-7-6-10-13(14)15(22)17(16(21)23,19-20-18)12-8-4-3-5-9-12/h3-11H,2H2,1H3
• InChIKey: PEWYDORJMJTUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-azido-1-ethyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC传统名: 3-azido-1-ethyl-3-phenylquinoline-2,4-dione
• 别名: 3-azido-1-ethyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

登记号

• MDL号: MFCD00101140
• PubChem SID: 162070711
• PubChem CID: 374153

理论计算性质

• Acid pKa: 4.5399666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9093223
• LogD (pH = 7.4): 2.896803
• Log P: 3.010669
• 摩尔折射率: 85.0967 cm^3
• 极化性: 31.906113 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true