2-benzyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 322182
• Molecular Formular: C25H19N3O2S
• Molecular Mass: 425.50226
• Monoisotopic Mass: 425.11979786
• SMILES: n1c(oc2c1cc(C(=O)NCc1c(ncs1)c1ccccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C25H19N3O2S/c29-25(26-15-22-24(27-16-31-22)18-9-5-2-6-10-18)19-11-12-21-20(14-19)28-23(30-21)13-17-7-3-1-4-8-17/h1-12,14,16H,13,15H2,(H,26,29)
• InChIKey: UZEIILCDDSHHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9003363
• LogD (pH = 7.4): 4.900367
• Log P: 4.9003673
• Molar Refractivity: 120.2301 cm^3
• Polarizability: 48.196247 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -8.19
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6