methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 190051
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(CC(N(C1c1cc(c(cc1)OC)OC)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)C1Cc2c(C(N1C(=O)C)c1ccc(c(c1)OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N2O5/c1-13(26)25-18(23(27)30-4)12-16-15-7-5-6-8-17(15)24-21(16)22(25)14-9-10-19(28-2)20(11-14)29-3/h5-11,18,22,24H,12H2,1-4H3
• InChIKey: RVPFBYKTOAVCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164245961
• PubChem CID: 3472337

理论计算性质

• Acid pKa: 15.169578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5049198
• LogD (pH = 7.4): 2.5049198
• Log P: 2.5049198
• 摩尔折射率: 110.9537 cm^3
• 极化性: 44.284008 Å^3
• 极化表面积: 80.86 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