5-methyl-1-(3-methylbutyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 120064
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)C)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C(=O)C1=O)C)C
• InChI: InChI=1S/C14H17NO2/c1-9(2)6-7-15-12-5-4-10(3)8-11(12)13(16)14(15)17/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: WBZHTFMJRFJFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylbutyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-methyl-1-(3-methylbutyl)indole-2,3-dione
• 别名: 1-isopentyl-5-methylindoline-2,3-dione

登记号

• PubChem SID: 162214417
• PubChem CID: 4730242

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.939949
• LogD (pH = 7.4): 2.939949
• Log P: 2.939949
• 摩尔折射率: 67.0543 cm^3
• 极化性: 25.49402 Å^3
• 极化表面积: 37.38 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