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

• ChemBase编号: 363272
• 分子式: C21H21NO4S
• 平均质量: 383.46074
• 单一同位素质量: 383.11912916
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cc1cscc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(Cc1cscc1)C
• InChI: InChI=1S/C21H21NO4S/c1-3-25-21(24)18-12-22(15(2)11-16-9-10-27-14-16)13-19(20(18)23)26-17-7-5-4-6-8-17/h4-10,12-15H,3,11H2,1-2H3
• InChIKey: VOKVFWRYCBNKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7472577
• LogD (pH = 7.4): 4.7472577
• Log P: 4.7472577
• 摩尔折射率: 105.6226 cm^3
• 极化性: 40.194504 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.92
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 8