N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 603583
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(nc([nH]n1)CNC(=O)C1Cc2c(OCC1)cccc2)c1nccnc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H18N6O2/c25-18(13-5-8-26-15-4-2-1-3-12(15)9-13)21-11-16-22-17(24-23-16)14-10-19-6-7-20-14/h1-4,6-7,10,13H,5,8-9,11H2,(H,21,25)(H,22,23,24)
• InChIKey: MYBPHXKPBDDTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246821
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.186603
• LogD (pH = 7.4): 1.1313162
• Log P: 1.1873589
• Molar Refractivity: 105.518 cm^3
• Polarizability: 36.565002 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.29
• LOG S: -2.86
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 4