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

• ChemBase编号: 186879
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c2c(ccc1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cccc3c2cccc3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H20N2O2/c1-27-23(26)20-13-18-16-10-4-5-12-19(16)24-22(18)21(25-20)17-11-6-8-14-7-2-3-9-15(14)17/h2-12,20-21,24-25H,13H2,1H3
• InChIKey: HKRYTCXRYMZGHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242789
• PubChem CID: 3720891

理论计算性质

• Acid pKa: 15.184595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.104798
• LogD (pH = 7.4): 4.198462
• Log P: 4.1997967
• 摩尔折射率: 104.9116 cm^3
• 极化性: 43.513535 Å^3
• 极化表面积: 54.12 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