5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 827879
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1c(cc(c2nc3c(o2)ccc(c3)C)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)NC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C22H19N3O3/c1-12-3-8-19-18(9-12)25-22(27-19)15-6-7-17(13(2)10-15)24-21(26)16-11-23-28-20(16)14-4-5-14/h3,6-11,14H,4-5H2,1-2H3,(H,24,26)
• InChIKey: DCVGJSYPZZUIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.006355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4512324
• LogD (pH = 7.4): 4.451137
• Log P: 4.451239
• Molar Refractivity: 117.2257 cm^3
• Polarizability: 40.942093 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.7
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4