8-(benzyloxy)-5-(oxiran-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 175982
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: c1cc(c2c(c1OCc1ccccc1)[nH]c(=O)cc2)C1OC1
• Canonical SMILES: O=c1ccc2c([nH]1)c(OCc1ccccc1)ccc2C1CO1
• InChI: InChI=1S/C18H15NO3/c20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,20)
• InChIKey: IHJYYLJZVBVLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(benzyloxy)-5-(oxiran-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-(benzyloxy)-5-(oxiran-2-yl)-1H-quinolin-2-one
• 别名: 5-(2-Oxiranyl)-8-(phenylmethoxy)-2(1H)-quinolinone

登记号

• CAS号: 112281-28-4
• PubChem SID: 164231892
• PubChem CID: 13897641

理论计算性质

• Acid pKa: 12.320645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.927963
• LogD (pH = 7.4): 2.927958
• Log P: 2.927963
• 摩尔折射率: 85.6233 cm^3
• 极化性: 31.897388 Å^3
• 极化表面积: 50.86 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: Chloroform

详细说明

Toronto Research Chemicals - O847095

Used in the preparation of quinolones, benzoxazolones, and benzoxazinones as β agonists for the treatment of respiratory diseases