N-[2-(furan-2-ylmethoxy)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 571143
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C20H25N3O5/c1-26-15-19(24)22-9-5-10-23(12-11-22)20(25)21-17-7-2-3-8-18(17)28-14-16-6-4-13-27-16/h2-4,6-8,13H,5,9-12,14-15H2,1H3,(H,21,25)
• InChIKey: IGCJTVDAHINUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethoxy)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethoxy)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[2-(2-furylmethoxy)phenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.860616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91166323
• LogD (pH = 7.4): 0.9116491
• Log P: 0.9116634
• Molar Refractivity: 104.4979 cm^3
• Polarizability: 39.437775 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -3.01
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6