13-methyl-7,16-dihydro-5,6a,12,15-tetraazapentaphene-7,16-dione

• ChemBase编号: 186735
• 分子式: C19H12N4O2
• 平均质量: 328.32418
• 单一同位素质量: 328.09602564
• SMILES: n12c3n(c(=O)c4c(n3)cccc4)cc(c1nc1c(c2=O)cccc1)C
• Canonical SMILES: Cc1cn2c(=O)c3ccccc3nc2n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C19H12N4O2/c1-11-10-22-17(24)12-6-2-5-9-15(12)21-19(22)23-16(11)20-14-8-4-3-7-13(14)18(23)25/h2-10H,1H3
• InChIKey: FNNLUWYUFVEPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-methyl-7,16-dihydro-5,6a,12,15-tetraazapentaphene-7,16-dione
• IUPAC传统名: 13-methyl-5,6a,12,15-tetraazapentaphene-7,16-dione

登记号

• PubChem SID: 164242645
• PubChem CID: 779309

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1476686
• LogD (pH = 7.4): 3.1477165
• Log P: 3.1477172
• 摩尔折射率: 96.1744 cm^3
• 极化性: 33.787895 Å^3
• 极化表面积: 65.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds