N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 495794
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(c1noc(c1)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C12H18N4O3/c1-8(2)9-7-10(19-15-9)11(17)13-3-5-16-6-4-14-12(16)18/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,18)
• InChIKey: KPELBDUUKCGMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.423247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3288557
• LogD (pH = 7.4): -0.32889104
• Log P: -0.32885456
• Molar Refractivity: 69.0402 cm^3
• Polarizability: 25.549683 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.47
• LOG S: -2.05
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5