N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 785570
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-8-16-17(9-14(13)2)24-19(23-16)10-22-21(26)18-11-28-20(25-18)12-27-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VHVTVASTGPKOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7472224
• LogD (pH = 7.4): 3.118031
• Log P: 3.1260128
• Molar Refractivity: 103.7058 cm^3
• Polarizability: 40.53031 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -3.96
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6