1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethan-1-one

• ChemBase编号: 79559
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N(c1c(c(c(cc1C(=O)C)C(=O)C)O)CCC)CC
• Canonical SMILES: CCCc1c(NCC)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C15H21NO3/c1-5-7-11-14(16-6-2)12(9(3)17)8-13(10(4)18)15(11)19/h8,16,19H,5-7H2,1-4H3
• InChIKey: CQKYZTXHLWCUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethan-1-one
• IUPAC传统名: 1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethanone
• 别名: 1-[5-acetyl-2-(ethylamino)-4-hydroxy-3-propylphenyl]ethan-1-one

登记号

• MDL号: MFCD00100581
• PubChem SID: 162044322
• PubChem CID: 2775209

理论计算性质

• Acid pKa: 8.895517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3169022
• LogD (pH = 7.4): 3.3035667
• Log P: 3.3171203
• 摩尔折射率: 78.0301 cm^3
• 极化性: 28.675642 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true