6-(3-acetamidophenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 698496
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc(NC(=O)C)ccc2)cc1)C(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H21N5O3/c1-12(2)20-24-18(25-28-20)11-22-19(27)15-7-8-17(21-10-15)14-5-4-6-16(9-14)23-13(3)26/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: HKEABMTXYFBGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-acetamidophenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3-acetamidophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[3-(acetylamino)phenyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.442888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5359726
• LogD (pH = 7.4): 2.5371516
• Log P: 2.537167
• 摩尔折射率: 105.8849 cm^3
• 极化性: 40.086033 Å^3
• 极化表面积: 110.01 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: 1.23
• LOG S: -3.02
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6