2-(3,5-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase编号: 194075
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: C1(=NC(CO1)(C)C)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1=NC(CO1)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-10(15-3)7-11(6-9)16-4/h5-7H,8H2,1-4H3
• InChIKey: XTXONUCONQWJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

登记号

• PubChem SID: 164249985
• PubChem CID: 712670

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.189014
• LogD (pH = 7.4): 2.190262
• Log P: 2.1902778
• 摩尔折射率: 65.3204 cm^3
• 极化性: 25.246727 Å^3
• 极化表面积: 40.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds