2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione

• ChemBase编号: 183043
• 分子式: C21H19NO2
• 平均质量: 317.38106
• 单一同位素质量: 317.14157885
• SMILES: C1(C(=O)CC(CC1=O)c1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CC(CC(=O)C1Cc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H19NO2/c23-20-11-15(14-6-2-1-3-7-14)12-21(24)18(20)10-16-13-22-19-9-5-4-8-17(16)19/h1-9,13,15,18,22H,10-12H2
• InChIKey: LLGUMXIZWGOFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione
• IUPAC传统名: 2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione

登记号

• PubChem SID: 164238953
• PubChem CID: 928188

理论计算性质

• Acid pKa: 12.837174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.461855
• LogD (pH = 7.4): 4.4618535
• Log P: 4.461855
• 摩尔折射率: 93.9412 cm^3
• 极化性: 37.47846 Å^3
• 极化表面积: 49.93 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