4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 84568
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: n12c(=O)c(c(c3c1c(cc(c3)C)CCC2)O)c1ccccc1
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(O)c(c3=O)c1ccccc1
• InChI: InChI=1S/C19H17NO2/c1-12-10-14-8-5-9-20-17(14)15(11-12)18(21)16(19(20)22)13-6-3-2-4-7-13/h2-4,6-7,10-11,21H,5,8-9H2,1H3
• InChIKey: HTMNAMCJEBWORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-hydroxy-9-methyl-6-phenyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

登记号

• CAS号: 175204-96-3
• MDL号: MFCD00276980
• PubChem SID: 162071684
• PubChem CID: 54686154

理论计算性质

• LogD (pH = 7.4): 3.1983285
• Log P: 3.373628
• 摩尔折射率: 87.6913 cm^3
• 极化性: 32.984146 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 7.702447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3709152