3-methyl-1-(1-methyl-1H-indol-3-yl)butan-1-one

• ChemBase编号: 191894
• 分子式: C14H17NO
• 平均质量: 215.29088
• 单一同位素质量: 215.13101417
• SMILES: c1(cn(c2c1cccc2)C)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C14H17NO/c1-10(2)8-14(16)12-9-15(3)13-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3
• InChIKey: JBOREQMWPBQVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-methyl-1H-indol-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-methylindol-3-yl)butan-1-one

登记号

• PubChem SID: 164247804
• PubChem CID: 4419240

理论计算性质

• Acid pKa: 17.55353
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.285455
• LogD (pH = 7.4): 3.285455
• Log P: 3.285455
• 摩尔折射率: 66.2205 cm^3
• 极化性: 26.623997 Å^3
• 极化表面积: 22.0 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: Rare Derivatives of Natural Compounds