4-[(3-methoxyphenyl)methyl]oxolan-2-one

• ChemBase编号: 167708
• 分子式: C12H14O3
• 平均质量: 206.23776
• 单一同位素质量: 206.09429431
• SMILES: c1c(cc(cc1)CC1CC(=O)OC1)OC
• Canonical SMILES: COc1cccc(c1)CC1COC(=O)C1
• InChI: InChI=1S/C12H14O3/c1-14-11-4-2-3-9(6-11)5-10-7-12(13)15-8-10/h2-4,6,10H,5,7-8H2,1H3
• InChIKey: WESGCSPEVZMPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]oxolan-2-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]oxolan-2-one
• 别名: Dihydro-3-[(3-methoxyphenyl)methyl]-2(3H)-furanone

登记号

• CAS号: 187993-26-6
• PubChem SID: 162261841
• PubChem CID: 10889044

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9352255
• LogD (pH = 7.4): 1.9352255
• Log P: 1.9352255
• 摩尔折射率: 55.9389 cm^3
• 极化性: 22.090164 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oil

详细说明

Toronto Research Chemicals - D449520

Use in the preparation of 4,5-diaryloxazole derivatives as prostaglandin I2 antagonist.