N-[4-acetyl-3-hydroxy-6-(prop-1-en-1-yl)-2-propylphenyl]acetamide

• ChemBase编号: 79531
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N(c1c(cc(c(c1CCC)O)C(=O)C)/C=C/C)C(=O)C
• Canonical SMILES: CCCc1c(NC(=O)C)c(/C=C/C)cc(c1O)C(=O)C
• InChI: InChI=1S/C16H21NO3/c1-5-7-12-9-14(10(3)18)16(20)13(8-6-2)15(12)17-11(4)19/h5,7,9,20H,6,8H2,1-4H3,(H,17,19)
• InChIKey: VDLCTZOFNYFBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-acetyl-3-hydroxy-6-(prop-1-en-1-yl)-2-propylphenyl]acetamide
• IUPAC传统名: N-[4-acetyl-3-hydroxy-6-(prop-1-en-1-yl)-2-propylphenyl]acetamide
• 别名: N1-(4-acetyl-3-hydroxy-6-prop-1-enyl-2-propylphenyl)acetamide

登记号

• MDL号: MFCD00100635
• PubChem SID: 162044294
• PubChem CID: 5708552

理论计算性质

• Acid pKa: 10.307479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6409276
• LogD (pH = 7.4): 3.640401
• Log P: 3.6409342
• 摩尔折射率: 82.9077 cm^3
• 极化性: 30.350096 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true