1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase编号: 80892
• 分子式: C19H21NO
• 平均质量: 279.37614
• 单一同位素质量: 279.1623143
• SMILES: n1ccc(cc1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccncc1
• InChI: InChI=1S/C19H21NO/c1-12-13(2)15(4)19(16(5)14(12)3)18(21)7-6-17-8-10-20-11-9-17/h6-11H,1-5H3
• InChIKey: QPZHCBCJLYPUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC传统名: 1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one
• 别名: 1-(2,3,4,5,6-pentamethylphenyl)-3-(4-pyridyl)prop-2-en-1-one

登记号

• MDL号: MFCD00118898
• PubChem SID: 162068011
• PubChem CID: 5708718

理论计算性质

• Acid pKa: 16.99539
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.10018
• LogD (pH = 7.4): 5.2375994
• Log P: 5.23976
• 摩尔折射率: 89.9261 cm^3
• 极化性: 33.291473 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false