5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

• ChemBase编号: 184052
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1(c([nH]c2c1cccc2)C)CC1C(=O)OC(C1)C
• Canonical SMILES: CC1OC(=O)C(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3
• InChIKey: LBCSSFHBUUXFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
• IUPAC传统名: 5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

登记号

• PubChem SID: 164239962
• PubChem CID: 3734390

理论计算性质

• Acid pKa: 16.359873
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9858086
• LogD (pH = 7.4): 2.9858086
• Log P: 2.9858086
• 摩尔折射率: 70.2336 cm^3
• 极化性: 28.392807 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomer
• 分类: Rare Derivatives of Natural Compounds