2-(3,4-dimethoxyphenyl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 221382
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-19-8-7-14(11-20(19)26-2)12-21(24)23-10-9-18-16(13-23)15-5-3-4-6-17(15)22-18/h3-8,11,22H,9-10,12-13H2,1-2H3
• InChIKey: FQKJWUUGSAWOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164277292
• PubChem CID: 41267728

理论计算性质

• Acid pKa: 15.514251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4904842
• LogD (pH = 7.4): 2.4904845
• Log P: 2.4904845
• 摩尔折射率: 100.9042 cm^3
• 极化性: 39.85044 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 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