2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

• ChemBase编号: 185668
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: c1(c(c(=O)c2c3n1CCCc3cc(c2)C)c1ccccc1)O
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(=O)c(c3O)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/h2-4,6-7,10-11,22H,5,8-9H2,1H3
• InChIKey: QRJRZVZMGWTOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraen-4-one
• IUPAC传统名: 2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraen-4-one

登记号

• PubChem SID: 164241578
• PubChem CID: 54686154

理论计算性质

• Acid pKa: 9.968431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5877957
• LogD (pH = 7.4): 4.586639
• Log P: 4.58781
• 摩尔折射率: 97.9359 cm^3
• 极化性: 32.832607 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds