6-ethyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 418825
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C16H20N2O3S/c1-2-13-7-12(8-15(20)18-13)16(21)17-9-11(10-19)6-14-4-3-5-22-14/h3-5,7-8,11,19H,2,6,9-10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: XPMSXHCPWUSXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.93367726
• LogD (pH = 7.4): 0.9335682
• Log P: 0.93367964
• 摩尔折射率: 88.4205 cm^3
• 极化性: 32.934902 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7