7-(6-hydroxy-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 710806
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C14H18N4O3/c19-10-6-15-3-4-18(8-10)14(21)9-1-2-11-12(5-9)17-13(20)7-16-11/h1-2,5,10,15-16,19H,3-4,6-8H2,(H,17,20)
• InChIKey: FULPUWRKRCJVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-hydroxy-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-(6-hydroxy-1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[(6-hydroxy-1,4-diazepan-1-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.856848
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.928208
• LogD (pH = 7.4): -2.1947045
• Log P: -1.4832076
• Molar Refractivity: 80.1454 cm^3
• Polarizability: 29.132133 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.93
• LOG S: -0.98
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 1