2-benzyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 722049
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: n1c(oc2c1cc(C(=O)N[C@@H](CCSC)CO)cc2)Cc1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)CO
• InChI: InChI=1S/C20H22N2O3S/c1-26-10-9-16(13-23)21-20(24)15-7-8-18-17(12-15)22-19(25-18)11-14-5-3-2-4-6-14/h2-8,12,16,23H,9-11,13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: WWECUGYAYPHOPY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4526415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7294867
• LogD (pH = 7.4): 2.7294877
• Log P: 2.7294877
• Molar Refractivity: 103.6606 cm^3
• Polarizability: 40.900288 Å^3
• Polar Surface Area: 75.36 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: 2.94
• LOG S: -5.18
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7