3-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 486085
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(c2n(Cc3c(=O)[nH]c4c(c3)ccc(c4)F)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H15FN4O2/c1-2-14-9-16(25-22-14)17-20-5-6-23(17)10-12-7-11-3-4-13(19)8-15(11)21-18(12)24/h3-9H,2,10H2,1H3,(H,21,24)
• InChIKey: ZGNAZBPOJKNKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.0635605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5521147
• LogD (pH = 7.4): 2.592332
• Log P: 2.5928752
• 摩尔折射率: 102.9151 cm^3
• 极化性: 33.959938 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4