5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid

• ChemBase编号: 250685
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c12[nH]c(cc1c(cc1c2OC(C1)C)OCC)C(=O)O
• Canonical SMILES: CCOc1cc2CC(Oc2c2c1cc([nH]2)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-3-18-11-5-8-4-7(2)19-13(8)12-9(11)6-10(15-12)14(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: HMLGGFSSMVUDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid
• IUPAC传统名: 5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid
• 别名: 5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxylic acid

登记号

• MDL号: MFCD08262011
• PubChem SID: 164306595
• PubChem CID: 16226796

理论计算性质

• Acid pKa: 3.6543484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3046193
• LogD (pH = 7.4): -1.1757631
• Log P: 2.1475208
• 摩尔折射率: 69.6816 cm^3
• 极化性: 27.628185 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 226 - 228°C
• 疏水性(logP): 3.27

产品相关信息

• 纯度: 95%