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

• ChemBase ID: 822967
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1nonc1C
• InChI: InChI=1S/C17H16N6O3/c1-11-15(21-26-19-11)9-22(2)17(24)14-7-12(25-20-14)8-23-10-18-13-5-3-4-6-16(13)23/h3-7,10H,8-9H2,1-2H3
• InChIKey: IMQAITZYYRTUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.3496 cm^3
• Polarizability: 35.032463 Å^3
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41964048
• LogD (pH = 7.4): 0.6965736
• Log P: 0.7022029

供应商提供(Chembridge)

• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: -0.92
• LOG S: -2.29