N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 636201
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c24-16(15-21-19-13-9-5-2-6-10-23(13)15)18-11-14-20-22-17(25-14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,24)
• InChIKey: WFMQSZIKEBASSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.39907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61284477
• LogD (pH = 7.4): 0.6129113
• Log P: 0.612916
• Molar Refractivity: 104.0828 cm^3
• Polarizability: 34.293503 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.15
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4