methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 190138
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC)OC
• InChI: InChI=1S/C21H22N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-10,17,20,22-23H,11H2,1-3H3
• InChIKey: YDORZSAYKLGECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164246048
• PubChem CID: 3270023

理论计算性质

• Acid pKa: 15.182881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8839772
• LogD (pH = 7.4): 2.8948374
• Log P: 2.8949776
• 摩尔折射率: 101.3878 cm^3
• 极化性: 40.920193 Å^3
• 极化表面积: 72.58 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

• 简要说明: 2 Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds