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

• ChemBase编号: 82246
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: n1c(oc(c1C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(/C=C/C(=O)c2oc(nc2C)C)cc(c1OC)OC
• InChI: InChI=1S/C17H19NO5/c1-10-16(23-11(2)18-10)13(19)7-6-12-8-14(20-3)17(22-5)15(9-12)21-4/h6-9H,1-5H3
• InChIKey: OYVMXPKCCHKFKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01763812
• PubChem SID: 162069365
• PubChem CID: 5708930

理论计算性质

• LogD (pH = 7.4): 1.533639
• Log P: 1.533639
• 摩尔折射率: 85.8857 cm^3
• 极化性: 32.43995 Å^3
• 极化表面积: 70.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.018692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5336378