3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 406933
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)CCc2nnc(o2)CCCCc2ccccc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-24(27-16-17-29-21-12-6-5-11-20(21)18-27)15-14-23-26-25-22(30-23)13-7-4-10-19-8-2-1-3-9-19/h1-3,5-6,8-9,11-12H,4,7,10,13-18H2
• InChIKey: DVQCZDBNEPNXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 4-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.22941
• LogD (pH = 7.4): 3.22941
• Log P: 3.22941
• Molar Refractivity: 116.0056 cm^3
• Polarizability: 44.037815 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -5.19
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8