6-(1-acetyl-1H-indol-3-yl)-4-hydroxy-3,5,5-trimethyl-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 198370
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(C2C(C(=C(C(=O)O2)C)O)(C)C)cn(c2c1cccc2)C(=O)C
• Canonical SMILES: CC1=C(O)C(C(OC1=O)c1cn(c2c1cccc2)C(=O)C)(C)C
• InChI: InChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,21H,1-4H3
• InChIKey: CDLCKCRMKMNNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-acetyl-1H-indol-3-yl)-4-hydroxy-3,5,5-trimethyl-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: 6-(1-acetylindol-3-yl)-4-hydroxy-3,5,5-trimethyl-6H-pyran-2-one

登记号

• PubChem SID: 164254280
• PubChem CID: 54676087

理论计算性质

• Acid pKa: 6.9676204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4812195
• LogD (pH = 7.4): 1.9271692
• Log P: 2.4957654
• 摩尔折射率: 85.7611 cm^3
• 极化性: 34.408268 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Keto-Enol
• 分类: Derivatives & analogs of Natural Compounds