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

• ChemBase编号: 737644
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(c(=O)c(cn(c1)Cc1nc(cs1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2scc(n2)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C19H18N2O4S/c1-3-24-19(23)15-9-21(11-17-20-13(2)12-26-17)10-16(18(15)22)25-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
• InChIKey: PZLGHRCLVPUNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1234663
• LogD (pH = 7.4): 3.1248906
• Log P: 3.1249087
• 摩尔折射率: 98.4699 cm^3
• 极化性: 37.504845 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 7