(2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid

• ChemBase编号: 6309
• 分子式: C18H15FN2O4S
• 平均质量: 374.3861032
• 单一同位素质量: 374.07365619
• SMILES: c1cc(ccc1[C@@H](C(=O)O)NC1=NC(=O)/C(=C/c2ccc(o2)CC)/S1)F
• Canonical SMILES: CCc1ccc(o1)/C=C/1\SC(=NC1=O)N[C@@H](c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
• InChIKey: RNEACARJKXYVND-MZLJFPOFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid
• IUPAC传统名: (S)-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino}(4-fluorophenyl)acetic acid
• 别名: (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID

登记号

• PubChem SID: 162103371
• PubChem CID: 16049839

理论计算性质

JChem

• Acid pKa: 3.8813126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4610246
• LogD (pH = 7.4): -0.138408
• Log P: 3.0847383
• 摩尔折射率: 95.6983 cm^3
• 极化性: 35.855537 Å^3
• 极化表面积: 91.9 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: 2.76
• LOG S: -4.03
• 溶解度: 3.49e-02 g/l

详细说明

DrugBank - DB08706

Drug information: experimental