1-(1,2-oxazole-3-carbonyl)-4-phenyl-1,4-diazepane

• ChemBase ID: 362869
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(C(=O)N2CCN(c3ccccc3)CCC2)nocc1
• Canonical SMILES: O=C(c1ccon1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H17N3O2/c19-15(14-7-12-20-16-14)18-9-4-8-17(10-11-18)13-5-2-1-3-6-13/h1-3,5-7,12H,4,8-11H2
• InChIKey: NVGNKWHYCXTQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazole-3-carbonyl)-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-(1,2-oxazole-3-carbonyl)-4-phenyl-1,4-diazepane
• Synonyms: 1-(3-isoxazolylcarbonyl)-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 28.381382 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7364374
• LogD (pH = 7.4): 1.8186773
• Log P: 1.8198335
• Molar Refractivity: 77.4138 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.0
• LOG S: -2.63