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

• ChemBase编号: 836155
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2ccc(F)cc2)C)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H22FN5O2/c1-13(2)20-24-17(25-28-20)11-23-19(27)15-6-9-18(22-10-15)26(3)12-14-4-7-16(21)8-5-14/h4-10,13H,11-12H2,1-3H3,(H,23,27)
• InChIKey: FZTMKCZXWFJXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7767704
• LogD (pH = 7.4): 3.8633485
• Log P: 3.864578
• 摩尔折射率: 105.8288 cm^3
• 极化性: 38.38238 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 3.25
• LOG S: -5.66
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6