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

• ChemBase编号: 190359
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(OC(C)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-12(2)28-18-9-8-13(10-19(18)27-3)20-21-15(11-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-10,12,17,20,23-24H,11H2,1-3H3,(H,25,26)
• InChIKey: XSQRHECHQUSESB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246269
• PubChem CID: 4667611

理论计算性质

• Acid pKa: 1.467375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0559533
• LogD (pH = 7.4): 0.99748284
• Log P: 1.0564346
• 摩尔折射率: 105.7861 cm^3
• 极化性: 42.508385 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds