2-(2-phenylethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 518709
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: n1c(oc2c1cc(C(=O)NCc1cc(no1)C(C)C)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C23H23N3O3/c1-15(2)19-13-18(29-26-19)14-24-23(27)17-9-10-21-20(12-17)25-22(28-21)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3,(H,24,27)
• InChIKey: KGGWCNQLEJTMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.180063
• LogD (pH = 7.4): 4.1800666
• Log P: 4.180067
• Molar Refractivity: 110.1868 cm^3
• Polarizability: 42.638897 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -6.67
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6