[(4R)-4-methyl-2-{[4-(propan-2-yloxy)phenyl]methyl}-4,5-dihydro-1,3-oxazol-4-yl]methanol

• ChemBase编号: 183299
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1=C(OC[C@]1(CO)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: OC[C@]1(C)COC(=N1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C15H21NO3/c1-11(2)19-13-6-4-12(5-7-13)8-14-16-15(3,9-17)10-18-14/h4-7,11,17H,8-10H2,1-3H3/t15-/m1/s1
• InChIKey: RCEZAAARLVGPIY-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239209
• PubChem CID: 6546005

理论计算性质

• Acid pKa: 14.439088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0543795
• LogD (pH = 7.4): 2.054585
• Log P: 2.0545876
• 摩尔折射率: 73.6197 cm^3
• 极化性: 28.88528 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 5
• 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