(5S)-5-({[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 639807
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(cc(o1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(c1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-21-10-9-18(23-21)14-25(13-17-8-4-5-11-22-17)15-19-12-20(24-27-19)16-6-2-1-3-7-16/h1-8,11-12,18H,9-10,13-15H2,(H,23,26)/t18-/m0/s1
• InChIKey: WDQJVKXSWZAOCD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-({[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-({[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• Synonyms: (5S)-5-{[[(3-phenylisoxazol-5-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2984244
• LogD (pH = 7.4): 2.098611
• Log P: 2.1291702
• Molar Refractivity: 102.577 cm^3
• Polarizability: 40.856464 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -1.98
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7