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

• ChemBase编号: 187399
• 分子式: C20H16N2O2
• 平均质量: 316.35324
• 单一同位素质量: 316.12117776
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)OC)c1c(C)cccc1
• Canonical SMILES: COC(=O)c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16N2O2/c1-12-7-3-4-8-13(12)18-19-15(11-17(22-18)20(23)24-2)14-9-5-6-10-16(14)21-19/h3-11,21H,1-2H3
• InChIKey: MCAVCAKWRHDGEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243309
• PubChem CID: 5421923

理论计算性质

• Acid pKa: 11.978492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.609002
• LogD (pH = 7.4): 4.609027
• Log P: 4.6090374
• 摩尔折射率: 92.774 cm^3
• 极化性: 39.464233 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 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