N-(3-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide

• ChemBase ID: 329614
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: n1c(oc(c1CNC(=O)CCc1ccccc1)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C26H29N3O4/c1-18-23(17-27-24(30)11-10-19-6-3-2-4-7-19)29-26(33-18)21-8-5-9-22(16-21)28-25(31)20-12-14-32-15-13-20/h2-9,16,20H,10-15,17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: NSWMNYCLZOYYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(3-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide
• Synonyms: N-[3-(5-methyl-4-{[(3-phenylpropanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.680041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1031759
• LogD (pH = 7.4): 3.1031802
• Log P: 3.1031804
• Molar Refractivity: 137.3503 cm^3
• Polarizability: 48.72313 Å^3
• Polar Surface Area: 93.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -6.08
• Polar Surface Area: 93.46 Å^2