N-[2-(azepan-1-yl)-2-phenylethyl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 860078
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(onc(c1)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-15-13-18(24-21-15)19(23)20-14-17(16-9-5-4-6-10-16)22-11-7-2-3-8-12-22/h4-6,9-10,13,17H,2-3,7-8,11-12,14H2,1H3,(H,20,23)
• InChIKey: ARTPFYSSTZUBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-3-methylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.45786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20138925
• LogD (pH = 7.4): 1.5667862
• Log P: 2.5612984
• Molar Refractivity: 94.989 cm^3
• Polarizability: 36.03527 Å^3
• Polar Surface Area: 58.37 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: 1.76
• LOG S: -3.09
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5