4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 5497
• 分子式: C17H16FNO2
• 平均质量: 285.3128432
• 单一同位素质量: 285.11650698
• SMILES: C(#CC1CC1)Oc1c(c(=O)[nH]c2c1cc(cc2)F)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
• InChIKey: YVJFHKQYMKKIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-isopropyl-1H-quinolin-2-one
• 别名: 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE

登记号

• PubChem SID: 99444335; 160968925
• PubChem CID: 448725

理论计算性质

JChem

• Acid pKa: 12.88111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7999
• LogD (pH = 7.4): 2.7998986
• Log P: 2.7999
• 摩尔折射率: 79.7803 cm^3
• 极化性: 29.407871 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -4.52
• 溶解度: 8.62e-03 g/l

详细说明

DrugBank - DB07864

Drug information: experimental