N-{1-oxaspiro[4.5]decan-3-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 500711
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c2cc(C(=O)NC3CC4(OC3)CCCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H22N4O2/c23-17(14-5-4-6-16(9-14)22-12-19-20-13-22)21-15-10-18(24-11-15)7-2-1-3-8-18/h4-6,9,12-13,15H,1-3,7-8,10-11H2,(H,21,23)
• InChIKey: MCOKTKJXOJXZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxaspiro[4.5]decan-3-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{1-oxaspiro[4.5]decan-3-yl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-1-oxaspiro[4.5]dec-3-yl-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4744047
• LogD (pH = 7.4): 1.4745389
• Log P: 1.4745406
• Molar Refractivity: 102.7116 cm^3
• Polarizability: 35.17701 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: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -5.19
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3