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

• ChemBase编号: 192259
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccccc2OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3
• InChIKey: HEJJVRDMWRVRCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248169
• PubChem CID: 3308974

理论计算性质

• Acid pKa: 15.182918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.037299
• LogD (pH = 7.4): 3.052452
• Log P: 3.0526488
• 摩尔折射率: 94.9246 cm^3
• 极化性: 38.417057 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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