1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 205382
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(C)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccccc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H26N2O4/c1-16-7-3-6-10-23(16)33-15-18-13-17(11-12-24(18)32-2)25-26-20(14-22(29-25)27(30)31)19-8-4-5-9-21(19)28-26/h3-13,22,25,28-29H,14-15H2,1-2H3,(H,30,31)
• InChIKey: RRHIZLCOQXUPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[4-methoxy-3-(2-methylphenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164261292
• PubChem CID: 3835259

理论计算性质

• Acid pKa: 1.4341561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5192633
• LogD (pH = 7.4): 2.470319
• Log P: 2.5196536
• 摩尔折射率: 126.2725 cm^3
• 极化性: 50.19294 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds