5-methoxy-4-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 536988
• 分子式: C15H14N4O4S
• 平均质量: 346.36106
• 单一同位素质量: 346.07357595
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C15H14N4O4S/c1-22-12-7-16-10(6-11(12)20)15(21)17-8-13-18-14(23-19-13)5-9-3-2-4-24-9/h2-4,6-7H,5,8H2,1H3,(H,16,20)(H,17,21)
• InChIKey: NUJCJODXLVNSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.277403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.150595
• LogD (pH = 7.4): 1.1451985
• Log P: 1.1506644
• 摩尔折射率: 89.1511 cm^3
• 极化性: 32.24529 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.31
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6