N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 820357
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H22N4O2/c23-17(16-12-22(21-20-16)15-7-3-1-4-8-15)19-14-11-18(24-13-14)9-5-2-6-10-18/h1,3-4,7-8,12,14H,2,5-6,9-11,13H2,(H,19,23)
• InChIKey: VFRBZIVIIRACFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-1-oxaspiro[4.5]dec-3-yl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7626204
• LogD (pH = 7.4): 2.7626023
• Log P: 2.7626207
• Molar Refractivity: 90.8937 cm^3
• Polarizability: 35.181 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.54
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3