3-(5-oxo-1-propylpyrrolidin-3-yl)-1-(quinolin-5-yl)urea

• ChemBase ID: 322229
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c2c(nccc2)ccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C17H20N4O2/c1-2-9-21-11-12(10-16(21)22)19-17(23)20-15-7-3-6-14-13(15)5-4-8-18-14/h3-8,12H,2,9-11H2,1H3,(H2,19,20,23)
• InChIKey: HXRUNKZKZWTQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-(quinolin-5-yl)urea
• IUPAC Traditional name: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-(quinolin-5-yl)urea
• Synonyms: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-quinolin-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7834835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3620828
• LogD (pH = 7.4): 1.3814644
• Log P: 1.3817194
• Molar Refractivity: 87.7891 cm^3
• Polarizability: 34.48478 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.35
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4