4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 731409
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)O)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1cn(CCc2ccccc2)cc(c1=O)C(=O)O)NC1CCSC1
• InChI: InChI=1S/C19H20N2O4S/c22-17-15(18(23)20-14-7-9-26-12-14)10-21(11-16(17)19(24)25)8-6-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,20,23)(H,24,25)
• InChIKey: LZZKQLPYDJEOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid
• 别名: 4-oxo-1-(2-phenylethyl)-5-[(tetrahydro-3-thienylamino)carbonyl]-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.112583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49619976
• LogD (pH = 7.4): -1.193045
• Log P: 1.8979466
• 摩尔折射率: 100.8879 cm^3
• 极化性: 38.271503 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6