N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 709051
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCN1C(=O)NCC1)c2
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c27-21(23-11-13-26-14-12-24-22(26)28)17-9-10-19-18(15-17)25-20(29-19)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,23,27)(H,24,28)
• InChIKey: HLTUEOYDUXPQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2048666
• LogD (pH = 7.4): 2.2048678
• Log P: 2.204868
• Molar Refractivity: 108.9575 cm^3
• Polarizability: 42.447712 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -6.21
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8