3-bromo-2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 228965
• 分子式: C16H16BrNO
• 平均质量: 318.20834
• 单一同位素质量: 317.04152614
• SMILES: c12c(c(n(c1CCCC2=O)c1ccc(cc1)C)C)Br
• Canonical SMILES: Cc1ccc(cc1)n1c(C)c(c2c1CCCC2=O)Br
• InChI: InChI=1S/C16H16BrNO/c1-10-6-8-12(9-7-10)18-11(2)16(17)15-13(18)4-3-5-14(15)19/h6-9H,3-5H2,1-2H3
• InChIKey: UBWJJUNOYTYUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-bromo-2-methyl-1-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
• 别名: 3-Bromo-2-methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one

登记号

• MDL号: MFCD02707238
• PubChem SID: 164284875
• PubChem CID: 2321724

理论计算性质

• Acid pKa: 15.93693
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3548
• LogD (pH = 7.4): 3.3548
• Log P: 3.3548
• 摩尔折射率: 91.9243 cm^3
• 极化性: 31.215693 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 5.354

产品相关信息

• 纯度: 95%