4-ethyl-5-methoxy-2-(3-methyl-4-phenyl-1,2-oxazol-5-yl)phenol

• ChemBase编号: 181457
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c1(c(c(no1)C)c1ccccc1)c1c(cc(c(c1)CC)OC)O
• Canonical SMILES: CCc1cc(c(cc1OC)O)c1onc(c1c1ccccc1)C
• InChI: InChI=1S/C19H19NO3/c1-4-13-10-15(16(21)11-17(13)22-3)19-18(12(2)20-23-19)14-8-6-5-7-9-14/h5-11,21H,4H2,1-3H3
• InChIKey: GEHDMJSLHWEEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methoxy-2-(3-methyl-4-phenyl-1,2-oxazol-5-yl)phenol
• IUPAC传统名: 4-ethyl-5-methoxy-2-(3-methyl-4-phenyl-1,2-oxazol-5-yl)phenol

登记号

• PubChem SID: 164237367
• PubChem CID: 16236404

理论计算性质

• Acid pKa: 8.562185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1799827
• LogD (pH = 7.4): 4.151667
• Log P: 4.1803665
• 摩尔折射率: 90.3277 cm^3
• 极化性: 36.763523 Å^3
• 极化表面积: 55.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds