3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

• ChemBase编号: 5902
• 分子式: C21H18FN3O4S
• 平均质量: 427.4487232
• 单一同位素质量: 427.10020529
• SMILES: c12c(cccc1)N=C(c1c(c3cc(F)ccc3n(CCC3CC3)c1=O)O)NS2(=O)=O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(c(=O)n2CCC1CC1)C1=Nc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
• InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• IUPAC传统名: 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• 别名: 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE

登记号

• PubChem SID: 160969328; 99444749
• PubChem CID: 5273394

理论计算性质

JChem

• Acid pKa: 5.744411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1399302
• LogD (pH = 7.4): 0.41889602
• Log P: 2.3369753
• 摩尔折射率: 111.0238 cm^3
• 极化性: 41.674446 Å^3
• 极化表面积: 99.07 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: 2.45
• LOG S: -4.32
• 溶解度: 2.05e-02 g/l

详细说明

DrugBank - DB08278

Drug information: experimental