6-[2-(furan-2-yl)azepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 680684
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O4/c23-17-18(24)21-14-11-12(7-8-13(14)20-17)19(25)22-9-3-1-2-5-15(22)16-6-4-10-26-16/h4,6-8,10-11,15H,1-3,5,9H2,(H,20,23)(H,21,24)
• InChIKey: MIUAIKBWQDUQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[2-(2-furyl)-1-azepanyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.028999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.069008
• LogD (pH = 7.4): 2.068052
• Log P: 2.0690205
• Molar Refractivity: 97.2237 cm^3
• Polarizability: 35.344124 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.68
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 2