N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide

• ChemBase ID: 466078
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(c3ccccc3)CCC2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-24-25-21(28-16)19-9-11-20(12-10-19)23-22(27)26-14-5-8-18(13-15-26)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3,(H,23,27)
• InChIKey: OGLTUGKOCWSFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide
• Synonyms: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.169795
• LogD (pH = 7.4): 3.1697936
• Log P: 3.1697953
• Molar Refractivity: 121.2456 cm^3
• Polarizability: 41.563816 Å^3
• Polar Surface Area: 71.26 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: 2.76
• LOG S: -4.3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3