1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 430595
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c(occ1CN1CCN(c2cc(ncc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-17-14-20(8-9-22-17)25-11-5-10-24(12-13-25)15-19-16-26-21(23-19)18-6-3-2-4-7-18/h2-4,6-9,14,16H,5,10-13,15H2,1H3
• InChIKey: XREYAWZKYKUZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.83770436
• LogD (pH = 7.4): 1.0231326
• Log P: 2.6746733
• Molar Refractivity: 113.7381 cm^3
• Polarizability: 40.039726 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -3.46
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4