2-cyclopropyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 587769
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(nc2c(o1)cc(C(=O)NCC1(c3ccccc3)CCOCC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c26-21(17-8-9-19-20(14-17)28-22(25-19)16-6-7-16)24-15-23(10-12-27-13-11-23)18-4-2-1-3-5-18/h1-5,8-9,14,16H,6-7,10-13,15H2,(H,24,26)
• InChIKey: WMCCQHXXIDWQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.230631
• LogD (pH = 7.4): 3.2306342
• Log P: 3.2306345
• Molar Refractivity: 106.3247 cm^3
• Polarizability: 41.983086 Å^3
• Polar Surface Area: 64.36 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: 3.21
• LOG S: -5.33
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5