1-ethyl-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione

• ChemBase编号: 218882
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: C12(NC(=O)c3c(N2)cccc3)C(=O)N(c2c1cccc2)CC
• Canonical SMILES: CCN1c2ccccc2C2(C1=O)NC(=O)c1c(N2)cccc1
• InChI: InChI=1S/C17H15N3O2/c1-2-20-14-10-6-4-8-12(14)17(16(20)22)18-13-9-5-3-7-11(13)15(21)19-17/h3-10,18H,2H2,1H3,(H,19,21)
• InChIKey: SFDWNVXUEIVBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione
• IUPAC传统名: 1-ethyl-1',3'-dihydrospiro[indole-3,2'-quinazoline]-2,4'-dione

登记号

• PubChem SID: 164274792
• PubChem CID: 16408824

理论计算性质

• Acid pKa: 9.62046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7477345
• LogD (pH = 7.4): 2.745327
• Log P: 2.7477653
• 摩尔折射率: 84.0343 cm^3
• 极化性: 30.993156 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds