2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 531921
• Molecular Formular: C20H21ClN2O3S
• Molecular Mass: 404.91034
• Monoisotopic Mass: 404.09614122
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H](CCSC)CO)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CO
• InChI: InChI=1S/C20H21ClN2O3S/c1-27-8-7-16(12-24)22-20(25)14-5-6-17-18(11-14)26-19(23-17)10-13-3-2-4-15(21)9-13/h2-6,9,11,16,24H,7-8,10,12H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: SEMMCEABWRNQSQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3335297
• LogD (pH = 7.4): 3.3335323
• Log P: 3.3335323
• Molar Refractivity: 108.4654 cm^3
• Polarizability: 42.766685 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: 3.66
• LOG S: -5.9
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7