3,4,5-trimethoxy-N-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide

• ChemBase编号: 220622
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H25N3O5/c1-29-19-10-14(11-20(30-2)22(19)31-3)23(28)24-12-21(27)26-9-8-18-16(13-26)15-6-4-5-7-17(15)25-18/h4-7,10-11,25H,8-9,12-13H2,1-3H3,(H,24,28)
• InChIKey: YIEDUIBIPOJGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide

登记号

• PubChem SID: 164276532
• PubChem CID: 17518227

理论计算性质

• Acid pKa: 14.279549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2473644
• LogD (pH = 7.4): 1.2473644
• Log P: 1.2473645
• 摩尔折射率: 116.1195 cm^3
• 极化性: 45.198635 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6
• 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