6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 4854
• 分子式: C19H13ClN2O2
• 平均质量: 336.77172
• 单一同位素质量: 336.06655535
• SMILES: c12c(cc(cc1)Cl)c(c(c(=O)[nH]2)c1cc(C)no1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
• InChIKey: QINNOQKHPLWGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1H-quinolin-2-one
• 别名: 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE

登记号

• PubChem SID: 99443673; 160968286
• PubChem CID: 11221386

理论计算性质

JChem

• Acid pKa: 12.77218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7183852
• LogD (pH = 7.4): 3.7183883
• Log P: 3.71839
• 摩尔折射率: 103.9998 cm^3
• 极化性: 35.00819 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.58
• LOG S: -4.06
• 溶解度: 2.91e-02 g/l

详细说明

DrugBank - DB07202

Drug information: experimental