N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 862492
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CO
• InChI: InChI=1S/C19H25N3O3S/c1-26-9-7-16(12-23)20-19(24)17-13-25-18(21-17)11-22-8-6-14-4-2-3-5-15(14)10-22/h2-5,13,16,23H,6-12H2,1H3,(H,20,24)/t16-/m0/s1
• InChIKey: NOJATBMGFMCKQE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9001006
• LogD (pH = 7.4): 1.5145048
• Log P: 1.5321301
• Molar Refractivity: 103.9622 cm^3
• Polarizability: 39.72464 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -2.85
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7