{4-methyl-2-[(4-propoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methanol

• ChemBase编号: 180592
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1=C(OCC1(CO)C)Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CC1=NC(CO1)(C)CO
• InChI: InChI=1S/C15H21NO3/c1-3-8-18-13-6-4-12(5-7-13)9-14-16-15(2,10-17)11-19-14/h4-7,17H,3,8-11H2,1-2H3
• InChIKey: PGPDRXIOGNEITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-2-[(4-propoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl}methanol
• IUPAC传统名: {4-methyl-2-[(4-propoxyphenyl)methyl]-5H-1,3-oxazol-4-yl}methanol

登记号

• PubChem SID: 164236502
• PubChem CID: 3622203

理论计算性质

• Acid pKa: 14.439088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1603968
• LogD (pH = 7.4): 2.1605332
• Log P: 2.1605349
• 摩尔折射率: 73.7249 cm^3
• 极化性: 28.885427 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 6
• 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