N-[(4-hydroxyazepan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 866008
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H21N3O3/c21-16(19-12-17(22)7-4-9-18-10-8-17)14-11-15(23-20-14)13-5-2-1-3-6-13/h1-3,5-6,11,18,22H,4,7-10,12H2,(H,19,21)
• InChIKey: RXRZRRVQONFZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4469688
• LogD (pH = 7.4): -1.5979711
• Log P: 0.759972
• Molar Refractivity: 87.0997 cm^3
• Polarizability: 34.415817 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.28
• LOG S: -3.05
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4