N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 397455
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CO
• InChI: InChI=1S/C20H26N2O4S/c1-27-9-8-16(12-23)21-20(24)19-11-18(26-22-19)13-25-17-7-6-14-4-2-3-5-15(14)10-17/h6-7,10-11,16,23H,2-5,8-9,12-13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: IRMNZNMIYKGZRT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1149163
• LogD (pH = 7.4): 3.1149113
• Log P: 3.1149166
• Molar Refractivity: 107.3384 cm^3
• Polarizability: 40.660686 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.32
• LOG S: -5.47
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 8