N-[2-(benzyloxy)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 408177
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCCOCc1ccccc1
• InChI: InChI=1S/C15H19N3O4/c19-13-7-6-12(17-15(21)18-13)14(20)16-8-9-22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,20)(H2,17,18,19,21)
• InChIKey: JGTJFLGQVPQZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[2-(benzyloxy)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14037628
• LogD (pH = 7.4): -0.14040916
• Log P: -0.14037587
• Molar Refractivity: 78.7054 cm^3
• Polarizability: 30.552423 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -2.89
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6