1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one

• ChemBase编号: 78665
• 分子式: C21H18O
• 平均质量: 286.36702
• 单一同位素质量: 286.1357652
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C21H18O/c1-15-10-12-19(16(2)14-15)21(22)13-11-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,1-2H3
• InChIKey: DECBTVONJIWPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• IUPAC传统名: 1-(2,4-dimethylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• 别名: 1-(2,4-dimethylphenyl)-3-(1-naphthyl)prop-2-en-1-one

登记号

• MDL号: MFCD00115226
• PubChem SID: 162043428
• PubChem CID: 5708425

理论计算性质

• Acid pKa: 16.922058
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.906645
• LogD (pH = 7.4): 5.906645
• Log P: 5.906645
• 摩尔折射率: 93.4096 cm^3
• 极化性: 36.551613 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false