2-benzyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 505650
• Molecular Formular: C25H22N4O3
• Molecular Mass: 426.46718
• Monoisotopic Mass: 426.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2nc(oc2cc1)Cc1ccccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C25H22N4O3/c1-28-20-10-8-17(12-21(20)29(2)25(28)31)15-26-24(30)18-9-11-22-19(14-18)27-23(32-22)13-16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3,(H,26,30)
• InChIKey: NSKKRSDWEJUJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3382208
• LogD (pH = 7.4): 3.3382218
• Log P: 3.3382218
• Molar Refractivity: 120.642 cm^3
• Polarizability: 46.55747 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -7.13
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5