N-[3-(furan-2-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 651302
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(c2occc2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-25-14-18(23)21-8-4-9-22(11-10-21)19(24)20-16-6-2-5-15(13-16)17-7-3-12-26-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,20,24)
• InChIKey: HNBHNZMGJKQPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9920869
• LogD (pH = 7.4): 0.99208623
• Log P: 0.9920869
• Molar Refractivity: 98.5583 cm^3
• Polarizability: 38.2258 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.09
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4