N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 828056
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c(oc2c1cc(C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)cc2)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-15(2)22-25-19-12-17(8-10-20(19)29-22)23(28)26(13-16-6-4-3-5-7-16)14-18-9-11-21(27)24-18/h3-8,10,12,15,18H,9,11,13-14H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: LYIHGEFCBTWZRB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-2-isopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: N-benzyl-2-isopropyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8500805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0175495
• LogD (pH = 7.4): 3.0175505
• Log P: 3.0175507
• Molar Refractivity: 109.8087 cm^3
• Polarizability: 43.225006 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.64
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5