8-methoxy-2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 220794
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H24N2O5/c1-26-14-5-6-17-15(11-14)16-12-24(8-7-18(16)23-17)22(25)13-9-19(27-2)21(29-4)20(10-13)28-3/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: YYIJCMBIYGSTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-methoxy-2-(3,4,5-trimethoxybenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

登记号

• PubChem SID: 164276704
• PubChem CID: 42506854

理论计算性质

• Acid pKa: 15.842737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1949763
• LogD (pH = 7.4): 2.1949763
• Log P: 2.1949766
• 摩尔折射率: 109.7792 cm^3
• 极化性: 42.818497 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5
• 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