2,7-dioxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-diazepane-4-carboxamide

• ChemBase ID: 354250
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O4/c21-14-7-6-12(18-16(23)19-14)15(22)17-9-11-8-13(24-20-11)10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: VHMSFEFHPUEPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-[(5-phenylisoxazol-3-yl)methyl]-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.23
• LOG S: -2.71
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 83.5954 cm^3
• Polarizability: 33.09207 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.335206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08015774
• LogD (pH = 7.4): -0.08020635
• Log P: -0.08015659