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

• ChemBase编号: 666620
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cc(cc(c2)F)F)cc1)C(C)C
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H16F2N4O2/c1-10(2)18-23-16(24-26-18)9-22-17(25)11-3-4-15(21-8-11)12-5-13(19)7-14(20)6-12/h3-8,10H,9H2,1-2H3,(H,22,25)
• InChIKey: JSVKWPSBCMFDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5002134
• LogD (pH = 7.4): 3.5009856
• Log P: 3.5009959
• 摩尔折射率: 91.4547 cm^3
• 极化性: 34.599766 Å^3
• 极化表面积: 80.91 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: 2.45
• LOG S: -3.9
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5