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

• ChemBase编号: 817693
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-6-11(2)18-16(21)14(10)15(20)17-8-12(9-19)7-13-4-3-5-22-13/h3-6,12,19H,7-9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: RXNBTKOMZADXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034899
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8067063
• LogD (pH = 7.4): 0.8066185
• Log P: 0.80670774
• 摩尔折射率: 88.2536 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.17
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6