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

• ChemBase编号: 604166
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCSCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11(2)16-19-13(20-23-16)10-18-15(22)12-3-4-14(17-9-12)21-5-7-24-8-6-21/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: YFKNJAXKMBKEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.216066
• LogD (pH = 7.4): 2.3020988
• Log P: 2.3033197
• 摩尔折射率: 96.3599 cm^3
• 极化性: 35.1442 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.98
• LOG S: -5.08
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4