4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 173124
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1cc(ccc1CC1(N=C(OC1=O)c1ccccc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CC1(C)N=C(OC1=O)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-18(12-13-8-10-15(21-2)11-9-13)17(20)22-16(19-18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: OVPKTKFTTJKXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
• 别名: 4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-5(4H)-oxazolone

登记号

• CAS号: 172168-03-5
• PubChem SID: 164229034
• PubChem CID: 15200011

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.979506
• LogD (pH = 7.4): 3.9795067
• Log P: 3.979507
• 摩尔折射率: 83.4366 cm^3
• 极化性: 32.388443 Å^3
• 极化表面积: 47.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid