3-(4-oxo-4H-chromen-6-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase ID: 409823
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c12c(=O)ccoc1ccc(NC(=O)NCCCN1CC(=O)NCC1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C17H20N4O4/c22-14-4-9-25-15-3-2-12(10-13(14)15)20-17(24)19-5-1-7-21-8-6-18-16(23)11-21/h2-4,9-10H,1,5-8,11H2,(H,18,23)(H2,19,20,24)
• InChIKey: DVGWDBSPTGWSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-4H-chromen-6-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 3-(4-oxochromen-6-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• Synonyms: N-(4-oxo-4H-chromen-6-yl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2153066
• LogD (pH = 7.4): -0.43012926
• Log P: -0.40088245
• Molar Refractivity: 93.4435 cm^3
• Polarizability: 34.73484 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -2.28
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 5