N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 488081
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)Nc2cc(OC34CN(CC3)CCC4)ccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)Nc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C18H21N3O3/c1-13-10-16(24-20-13)17(22)19-14-4-2-5-15(11-14)23-18-6-3-8-21(12-18)9-7-18/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,22)
• InChIKey: KDANBKPRFHVPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-3-methylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.479908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7976322
• LogD (pH = 7.4): -0.63022614
• Log P: 1.3163458
• Molar Refractivity: 91.982 cm^3
• Polarizability: 34.344532 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.65
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4