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

• ChemBase编号: 620422
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(c2ccc(cc2)F)C)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H22FN5O2/c1-12(2)20-25-18(26-28-20)11-23-19(27)15-6-9-17(22-10-15)24-13(3)14-4-7-16(21)8-5-14/h4-10,12-13H,11H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: PGJRJTKDBCBKDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5150054
• LogD (pH = 7.4): 3.6276276
• Log P: 3.629281
• 摩尔折射率: 106.0128 cm^3
• 极化性: 38.382423 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.99
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6