2,7-dioxo-N-(4-phenylbutyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 786244
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCCCCc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c20-14-10-9-13(18-16(22)19-14)15(21)17-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: YDXBJPTYVWYTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-(4-phenylbutyl)-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-(4-phenylbutyl)-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-(4-phenylbutyl)-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588348
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0843978
• LogD (pH = 7.4): 1.0843704
• Log P: 1.0843982
• Molar Refractivity: 81.6189 cm^3
• Polarizability: 31.590393 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.97
• LOG S: -2.24
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6