3-(oxiran-2-ylmethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 82215
• 分子式: C15H11NO3
• 平均质量: 253.25274
• 单一同位素质量: 253.07389322
• SMILES: n1(c(=O)c2c3c(cccc3ccc2)c1=O)CC1OC1
• Canonical SMILES: O=c1c2cccc3c2c(c(=O)n1CC1CO1)ccc3
• InChI: InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2
• InChIKey: TVMJTOKZNPCXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxiran-2-ylmethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 3-(oxiran-2-ylmethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 2-(oxiran-2-ylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

登记号

• MDL号: MFCD00228545
• PubChem SID: 162069334
• PubChem CID: 2778238

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7478424
• LogD (pH = 7.4): 1.7478424
• Log P: 1.7478424
• 摩尔折射率: 69.4064 cm^3
• 极化性: 27.119959 Å^3
• 极化表面积: 49.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true