1-(furan-2-carbonyl)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepane

• ChemBase ID: 667871
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)c3occc3)CCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-19(16-14-21-27-18(16)15-6-2-1-3-7-15)22-9-5-10-23(12-11-22)20(25)17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12H2
• InChIKey: LJVBNUOJLNIONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-furoyl)-4-[(5-phenylisoxazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2514046
• LogD (pH = 7.4): 1.2514049
• Log P: 1.2514049
• Molar Refractivity: 99.6336 cm^3
• Polarizability: 37.90313 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.27
• LOG S: -3.4
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3