3-(4-chlorophenyl)-1-(dimethyl-1,3-oxazol-5-yl)prop-2-en-1-one

• ChemBase编号: 82245
• 分子式: C14H12ClNO2
• 平均质量: 261.70358
• 单一同位素质量: 261.05565631
• SMILES: n1c(oc(c1C)C(=O)/C=C/c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C14H12ClNO2/c1-9-14(18-10(2)16-9)13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,1-2H3
• InChIKey: ZZARPQOVHAJVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-(dimethyl-1,3-oxazol-5-yl)prop-2-en-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-(dimethyl-1,3-oxazol-5-yl)prop-2-en-1-one
• 别名: 3-(4-chlorophenyl)-1-(2,4-dimethyl-1,3-oxazol-5-yl)prop-2-en-1-one

登记号

• MDL号: MFCD01763811
• PubChem SID: 162069364
• PubChem CID: 5708929

理论计算性质

• Acid pKa: 15.067373
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6106963
• LogD (pH = 7.4): 2.6106973
• Log P: 2.6106975
• 摩尔折射率: 71.3009 cm^3
• 极化性: 26.722834 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true