1-(1,3-dimethyl-1H-indol-2-yl)butan-1-one

• ChemBase编号: 311459
• 分子式: C14H17NO
• 平均质量: 215.29088
• 单一同位素质量: 215.13101417
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)CCC)C
• Canonical SMILES: CCCC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C14H17NO/c1-4-7-13(16)14-10(2)11-8-5-6-9-12(11)15(14)3/h5-6,8-9H,4,7H2,1-3H3
• InChIKey: YZMGXJDSFNZAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-indol-2-yl)butan-1-one
• IUPAC传统名: 1-(1,3-dimethylindol-2-yl)butan-1-one
• 别名: 1-(1,3-dimethyl-1H-indol-2-yl)-1-butanone

登记号

• CAS号: 425373-45-1
• MDL号: MFCD02216496

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4318583
• LogD (pH = 7.4): 3.4318583
• Log P: 3.4318583
• 摩尔折射率: 66.5906 cm^3
• 极化性: 26.542994 Å^3
• 极化表面积: 22.0 Å^2