N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 456108
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H22N6O3/c25-18(20-11-14-10-17(27-22-14)16-5-3-9-26-16)15-12-24(23-21-15)8-6-13-4-1-2-7-19-13/h3,5,9-10,12-13,19H,1-2,4,6-8,11H2,(H,20,25)
• InChIKey: QUQGVLRMFYEAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.485911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.348921
• LogD (pH = 7.4): -1.9312868
• Log P: 0.6701722
• Molar Refractivity: 109.2605 cm^3
• Polarizability: 38.00046 Å^3
• Polar Surface Area: 111.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.39
• LOG S: -2.23
• Polar Surface Area: 111.01 Å^2
• Rotatable Bonds: 7