N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 357390
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-17-15(8-4-5-11-19-17)20-18(23)16-12-14(21-24-16)10-9-13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2,(H,19,22)(H,20,23)/t15-/m0/s1
• InChIKey: DMTYCJKEHYQBLD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-3-(2-phenylethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6994253
• LogD (pH = 7.4): 1.6994
• Log P: 1.6994265
• Molar Refractivity: 89.9578 cm^3
• Polarizability: 33.833237 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.44
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5