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

• ChemBase ID: 320770
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCCOCC2)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNC(=O)c1ccc(nc1)N1CCOCCC1)C
• InChI: InChI=1S/C17H23N5O3/c1-12(2)17-20-14(21-25-17)11-19-16(23)13-4-5-15(18-10-13)22-6-3-8-24-9-7-22/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,23)
• InChIKey: UHRKTPGGJPZSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,4-oxazepan-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1,4-oxazepan-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6863048
• LogD (pH = 7.4): 1.77103
• Log P: 1.7722303
• Molar Refractivity: 94.9397 cm^3
• Polarizability: 34.638042 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -2.5
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5