12-(2-hydroxybenzoyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 233483
• 分子式: C19H11N3O2
• 平均质量: 313.30954
• 单一同位素质量: 313.08512661
• SMILES: n12c(c(cc(c1)C(=O)c1c(O)cccc1)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1cc(cn2c1nc1c2cccc1)C(=O)c1ccccc1O
• InChI: InChI=1S/C19H11N3O2/c20-10-12-9-13(18(24)14-5-1-4-8-17(14)23)11-22-16-7-3-2-6-15(16)21-19(12)22/h1-9,11,23H
• InChIKey: AHSZBYMNURLKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(2-hydroxybenzoyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 12-(2-hydroxybenzoyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 2-(2-hydroxybenzoyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD00975603
• PubChem SID: 164289393
• PubChem CID: 1484499

理论计算性质

• Acid pKa: 7.2945967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8024573
• LogD (pH = 7.4): 3.472835
• Log P: 3.8261616
• 摩尔折射率: 90.1701 cm^3
• 极化性: 34.900925 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.824

产品相关信息

• 纯度: 95%