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

• ChemBase编号: 186524
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H20N2O2/c1-13(2)14-8-10-15(11-9-14)20-21-17(12-19(24-20)22(25)26-3)16-6-4-5-7-18(16)23-21/h4-13,23H,1-3H3
• InChIKey: IWYZGVRZIVWDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242434
• PubChem CID: 5421871

理论计算性质

• Acid pKa: 11.991937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.340557
• LogD (pH = 7.4): 5.340615
• Log P: 5.3406253
• 摩尔折射率: 101.9236 cm^3
• 极化性: 43.155018 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds