1-ethyl-4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 550608
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H23N3O4/c1-2-18-11-14(10-15(18)21)17(23)20-6-3-5-19(7-8-20)16(22)13-4-9-24-12-13/h4,9,12,14H,2-3,5-8,10-11H2,1H3
• InChIKey: KKLHVFXXDQTGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8516705
• LogD (pH = 7.4): -0.8516702
• Log P: -0.85167015
• Molar Refractivity: 87.9753 cm^3
• Polarizability: 33.178375 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -2.67
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3