3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 766476
• Molecular Formular: C15H18N4O5
• Molecular Mass: 334.32722
• Monoisotopic Mass: 334.1277197
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H18N4O5/c20-12-8-16-15(23)19(12)9-13(21)17-3-1-4-18(6-5-17)14(22)11-2-7-24-10-11/h2,7,10H,1,3-6,8-9H2,(H,16,23)
• InChIKey: HPZINCKYUCIJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[4-(3-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9797581
• LogD (pH = 7.4): -1.9797721
• Log P: -1.9797579
• Molar Refractivity: 82.0136 cm^3
• Polarizability: 30.83917 Å^3
• Polar Surface Area: 103.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.72
• Polar Surface Area: 103.17 Å^2
• Rotatable Bonds: 3