ethyl 1-[(2-amino-1,3-thiazol-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 608219
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(c(=O)c(cn(c1)Cc1nc(sc1)N)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2csc(n2)N)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-2-24-17(23)14-9-21(8-12-11-26-18(19)20-12)10-15(16(14)22)25-13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H2,19,20)
• InChIKey: BJZOHTKWYODPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-amino-1,3-thiazol-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-amino-1,3-thiazol-4-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(2-amino-1,3-thiazol-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 16.671284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.623872
• LogD (pH = 7.4): 2.853215
• Log P: 2.857168
• 摩尔折射率: 98.2029 cm^3
• 极化性: 36.899612 Å^3
• 极化表面积: 94.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 7