4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 851267
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H16N4O3S/c1-9-6-10(2)18-16(22)14(9)15(21)17-8-13-19-12(20-23-13)7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: WDZZNAMCBQJKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.997094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5152118
• LogD (pH = 7.4): 1.5151128
• Log P: 1.5152131
• 摩尔折射率: 91.7315 cm^3
• 极化性: 33.323875 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5