N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 314009
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: n1c(oc2c1cc(C(=O)N(CC(c1ccccc1)O)C)cc2)CCc1ccccc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C
• InChI: InChI=1S/C25H24N2O3/c1-27(17-22(28)19-10-6-3-7-11-19)25(29)20-13-14-23-21(16-20)26-24(30-23)15-12-18-8-4-2-5-9-18/h2-11,13-14,16,22,28H,12,15,17H2,1H3
• InChIKey: AIUVWVYFTAPJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.113968
• LogD (pH = 7.4): 4.1139693
• Log P: 4.1139693
• Molar Refractivity: 115.9336 cm^3
• Polarizability: 45.529873 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.82
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 7