N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 578446
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O4/c21-16(13-4-2-1-3-5-13)11-18-17(22)15-10-14(24-19-15)12-20-6-8-23-9-7-20/h1-5,10,16,21H,6-9,11-12H2,(H,18,22)
• InChIKey: JYEIUPJQHROANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3640997
• LogD (pH = 7.4): 0.53235847
• Log P: 0.5349935
• Molar Refractivity: 89.1729 cm^3
• Polarizability: 33.78613 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.15
• LOG S: -1.94
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6