4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

• ChemBase编号: 11188
• 分子式: C16H15NO3
• 平均质量: 269.2952
• 单一同位素质量: 269.10519335
• SMILES: c12c3c4c(cc2cc(c(=O)o1)C=O)CCCN4CCC3
• Canonical SMILES: O=Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C16H15NO3/c18-9-12-8-11-7-10-3-1-5-17-6-2-4-13(14(10)17)15(11)20-16(12)19/h7-9H,1-6H2
• InChIKey: ZRIWXONEOQIGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• IUPAC传统名: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• 别名: 10-Oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde; 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde

登记号

• MDL号: MFCD00228049
• PubChem SID: 160974495
• PubChem CID: 809813

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283783
• LogD (pH = 7.4): 2.2888794
• Log P: 2.2889447
• 摩尔折射率: 76.9473 cm^3
• 极化性: 28.195202 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false