1-[1-(furan-2-ylmethyl)-5-hydroxy-2-methyl-1H-indol-3-yl]ethan-1-one

• ChemBase编号: 192314
• 分子式: C16H15NO3
• 平均质量: 269.2952
• 单一同位素质量: 269.10519335
• SMILES: n1(c(c(c2c1ccc(c2)O)C(=O)C)C)Cc1occc1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)C)c(n2Cc1ccco1)C
• InChI: InChI=1S/C16H15NO3/c1-10-16(11(2)18)14-8-12(19)5-6-15(14)17(10)9-13-4-3-7-20-13/h3-8,19H,9H2,1-2H3
• InChIKey: CBJCIYFHBWSWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)-5-hydroxy-2-methyl-1H-indol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)-5-hydroxy-2-methylindol-3-yl]ethanone

登记号

• PubChem SID: 164248224
• PubChem CID: 557416

理论计算性质

• Acid pKa: 9.108713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.533941
• LogD (pH = 7.4): 2.5256891
• Log P: 2.5340471
• 摩尔折射率: 76.5781 cm^3
• 极化性: 29.857529 Å^3
• 极化表面积: 55.37 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