13-(3,5-dimethoxyphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 251117
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c12n(c(cc(c1C#N)C)c1cc(cc(c1)OC)OC)c1c(n2)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)c1cc(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C21H17N3O2/c1-13-8-20(14-9-15(25-2)11-16(10-14)26-3)24-19-7-5-4-6-18(19)23-21(24)17(13)12-22/h4-11H,1-3H3
• InChIKey: XJHQOSVOIOBSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3,5-dimethoxyphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 13-(3,5-dimethoxyphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 1-(3,5-dimethoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD04621525
• PubChem SID: 164307027
• PubChem CID: 3271609

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7453172
• LogD (pH = 7.4): 3.785145
• Log P: 3.785679
• 摩尔折射率: 100.595 cm^3
• 极化性: 40.435287 Å^3
• 极化表面积: 59.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.068

产品相关信息

• 纯度: 95%