1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase ID: 367072
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(noc(c1)CC)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C16H19N3O4/c1-2-13-10-14(17-23-13)16(21)19-6-3-5-18(7-8-19)15(20)12-4-9-22-11-12/h4,9-11H,2-3,5-8H2,1H3
• InChIKey: SPEHRHCPHIRLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• Synonyms: 1-[(5-ethylisoxazol-3-yl)carbonyl]-4-(3-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87211126
• LogD (pH = 7.4): 0.8721113
• Log P: 0.8721113
• Molar Refractivity: 84.0441 cm^3
• Polarizability: 30.65627 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: -0.52
• LOG S: -2.38
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3