N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase ID: 479783
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: C(=O)(C(=O)N1CCOCC1)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)C(=O)N1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C13H20N4O3/c1-2-11(9-16-4-3-14-10-16)15-12(18)13(19)17-5-7-20-8-6-17/h3-4,10-11H,2,5-9H2,1H3,(H,15,18)
• InChIKey: VEXABQJAZIRSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-2-(morpholin-4-yl)-2-oxoacetamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-morpholin-4-yl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1105494
• LogD (pH = 7.4): -0.6461852
• Log P: -0.5790847
• Molar Refractivity: 72.7309 cm^3
• Polarizability: 28.012032 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.35
• LOG S: -1.4
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5