N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 850725
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)ON=C(C1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)13-8-15(23-20-13)17(22)21(4)9-16-18-12-6-5-11(3)7-14(12)19-16/h5-7,10,15H,8-9H2,1-4H3,(H,18,19)
• InChIKey: AIOFNELDIZDQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3233013
• LogD (pH = 7.4): 2.5982382
• Log P: 2.6032524
• Molar Refractivity: 87.1773 cm^3
• Polarizability: 34.87507 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.86
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4