1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 610640
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H20FN3O2/c19-14-4-6-15(7-5-14)21-8-1-9-22(11-10-21)18(23)16-12-17(24-20-16)13-2-3-13/h4-7,12-13H,1-3,8-11H2
• InChIKey: KPKOSJZUXKQIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5621798
• LogD (pH = 7.4): 2.5855596
• Log P: 2.585866
• Molar Refractivity: 89.9733 cm^3
• Polarizability: 32.80434 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.09
• LOG S: -2.53
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3