N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 454728
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H24N2O3S/c1-12(2)16-7-6-15(18(23)20(16)3)17(22)19-10-13(11-21)9-14-5-4-8-24-14/h4-8,12-13,21H,9-11H2,1-3H3,(H,19,22)
• InChIKey: SRQKKYMLLRHFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.060119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6745174
• LogD (pH = 7.4): 1.6745178
• Log P: 1.6745178
• 摩尔折射率: 97.8639 cm^3
• 极化性: 36.60518 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.38
• LOG S: -2.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7