2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one

• ChemBase编号: 254265
• 分子式: C14H18BrNO
• 平均质量: 296.20282
• 单一同位素质量: 295.0571762
• SMILES: N1(C(=O)C(Br)C(C)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC(C(C(=O)N1C(C)Cc2c1cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO/c1-9(2)13(15)14(17)16-10(3)8-11-6-4-5-7-12(11)16/h4-7,9-10,13H,8H2,1-3H3
• InChIKey: LINUSAIVNURIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one
• IUPAC传统名: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
• 别名: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one

登记号

• MDL号: MFCD09940142
• PubChem SID: 164310175
• PubChem CID: 24701088

理论计算性质

• Acid pKa: 18.794786
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7105844
• LogD (pH = 7.4): 3.7105844
• Log P: 3.7105844
• 摩尔折射率: 72.9915 cm^3
• 极化性: 28.163645 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.091

产品相关信息

• 纯度: 95%