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

• ChemBase编号: 316581
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2ccc(F)cc2)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-12(2)19-24-17(25-27-19)11-23-18(26)14-5-8-16(22-10-14)21-9-13-3-6-15(20)7-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: CCUKQQRWSKGJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.21153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0978987
• LogD (pH = 7.4): 3.217023
• Log P: 3.2187865
• 摩尔折射率: 101.594 cm^3
• 极化性: 36.552456 Å^3

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.71