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

• ChemBase编号: 584469
• 分子式: C19H19F2N5O2
• 平均质量: 387.3832664
• 单一同位素质量: 387.15068131
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2c(F)cccc2F)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1c(F)cccc1F)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H19F2N5O2/c1-11(2)19-25-17(26-28-19)10-24-18(27)12-6-7-16(22-8-12)23-9-13-14(20)4-3-5-15(13)21/h3-8,11H,9-10H2,1-2H3,(H,22,23)(H,24,27)
• InChIKey: MJTBYLKLLCYVEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2453632
• LogD (pH = 7.4): 3.3640018
• Log P: 3.3657572
• 摩尔折射率: 101.8104 cm^3
• 极化性: 36.308674 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: 2.88
• LOG S: -5.86
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6