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

• ChemBase编号: 818131
• 分子式: C17H13FN4O2
• 平均质量: 324.3091232
• 单一同位素质量: 324.1022539
• SMILES: c1(c2n(Cc3onc(c3)C)ccn2)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)c1nccn1Cc1onc(c1)C
• InChI: InChI=1S/C17H13FN4O2/c1-10-6-13(24-21-10)9-22-5-4-19-16(22)14-7-11-2-3-12(18)8-15(11)20-17(14)23/h2-8H,9H2,1H3,(H,20,23)
• InChIKey: AAVKJJADYSBZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.568399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.028133
• LogD (pH = 7.4): 2.0310328
• Log P: 2.0310729
• 摩尔折射率: 87.8 cm^3
• 极化性: 31.456709 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3