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

• ChemBase ID: 835777
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(noc(c1)CCC)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-10-18-15-19(23-26-18)21(25)22-16-20(17-11-6-5-7-12-17)24-13-8-3-4-9-14-24/h5-7,11-12,15,20H,2-4,8-10,13-14,16H2,1H3,(H,22,25)
• InChIKey: UWSBDDBQCRZREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.391291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1848819
• LogD (pH = 7.4): 2.9356666
• Log P: 4.06243
• Molar Refractivity: 104.4227 cm^3
• Polarizability: 39.719868 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.37
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7