N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide

• ChemBase ID: 394887
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1c(noc1c1cc(NC(=O)c2ncccc2)cc(c1)CN)C1COCC1
• Canonical SMILES: NCc1cc(NC(=O)c2ccccn2)cc(c1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C19H19N5O3/c20-10-12-7-14(19-23-17(24-27-19)13-4-6-26-11-13)9-15(8-12)22-18(25)16-3-1-2-5-21-16/h1-3,5,7-9,13H,4,6,10-11,20H2,(H,22,25)
• InChIKey: RTVNKNXVCBXTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• Synonyms: N-{3-(aminomethyl)-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2553585
• LogD (pH = 7.4): 0.2460304
• Log P: 1.7321439
• Molar Refractivity: 111.8738 cm^3
• Polarizability: 38.061275 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.28
• LOG S: -3.41
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 5