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

• ChemBase编号: 185299
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(cc2)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c1-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24-2)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3
• InChIKey: BEEVAEJHPKFYMA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241209
• PubChem CID: 4358341

理论计算性质

• Acid pKa: 15.185088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.666159
• LogD (pH = 7.4): 3.722967
• Log P: 3.7237415
• 摩尔折射率: 93.5026 cm^3
• 极化性: 37.691204 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: Rare Derivatives of Natural Compounds