3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 485910
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: C1(=NOC(C1)C(=O)NCCCSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCCNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-14-8-13-22-21(24)19-15-18(23-25-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,22,24)
• InChIKey: AAENCAIBSMUUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(diphenylmethyl)-N-[3-(methylthio)propyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0516906
• LogD (pH = 7.4): 4.05802
• Log P: 4.0581017
• Molar Refractivity: 106.4166 cm^3
• Polarizability: 41.455757 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -5.14
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 7