1-methyl-4-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 548151
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)19-21-17(22-27-19)11-24-12-18(25)23(2)16-6-4-3-5-15(16)20(24)26/h3-10H,11-12H2,1-2H3
• InChIKey: MBEOFRMNZMXQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-methyl-4-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 1-methyl-4-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6766193
• LogD (pH = 7.4): 2.6766193
• Log P: 2.6766193
• Molar Refractivity: 111.2318 cm^3
• Polarizability: 37.750774 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -3.5
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3