ethyl 5-hydroxy-1,2,8-trimethyl-1H-furo[2,3-g]indole-3-carboxylate

• ChemBase编号: 190148
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(c(n(c2c1cc(c1c2c(co1)C)O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)c1c2c(C)co1)C
• InChI: InChI=1S/C16H17NO4/c1-5-20-16(19)13-9(3)17(4)14-10(13)6-11(18)15-12(14)8(2)7-21-15/h6-7,18H,5H2,1-4H3
• InChIKey: CFXNYTWRMDGLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-1,2,8-trimethyl-1H-furo[2,3-g]indole-3-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-1,2,8-trimethylfuro[2,3-g]indole-3-carboxylate

登记号

• PubChem SID: 164246058
• PubChem CID: 905015

理论计算性质

• Acid pKa: 7.562715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.220799
• LogD (pH = 7.4): 2.9998105
• Log P: 3.2245095
• 摩尔折射率: 79.828 cm^3
• 极化性: 32.08057 Å^3
• 极化表面积: 64.6 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: Derivatives & analogs of Natural Compounds