(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one

• ChemBase编号: 6313
• 分子式: C18H15FN6O2S
• 平均质量: 398.4141032
• 单一同位素质量: 398.09612297
• SMILES: c1(ccc(o1)/C=C/1\SC(=NC1=O)N[C@@H](c1ccc(cc1)F)c1[nH]nnn1)CC
• Canonical SMILES: CCc1ccc(o1)/C=C/1\SC(=NC1=O)N[C@H](c1[nH]nnn1)c1ccc(cc1)F
• InChI: InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
• InChIKey: BKZOQCGDCHOGOQ-MZLJFPOFSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one
• IUPAC传统名: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4-one
• 别名: (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE

登记号

• PubChem SID: 162103373
• PubChem CID: 23586178

理论计算性质

JChem

• Acid pKa: 3.9374151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3630143
• LogD (pH = 7.4): 1.0543709
• Log P: 2.6601844
• 摩尔折射率: 105.8139 cm^3
• 极化性: 38.163227 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.56
• LOG S: -3.55
• 溶解度: 1.14e-01 g/l

详细说明

DrugBank - DB08710

Drug information: experimental