4-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 717724
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N3O4/c1-12(2)10-13-11-15(24-18-13)17(22)20-5-3-4-14(20)16(21)19-6-8-23-9-7-19/h11-12,14H,3-10H2,1-2H3/t14-/m0/s1
• InChIKey: YNQDYHRQDDYBFF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[(3-isobutyl-5-isoxazolyl)carbonyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.970728
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63692397
• LogD (pH = 7.4): 0.6369247
• Log P: 0.6369247
• Molar Refractivity: 88.6783 cm^3
• Polarizability: 33.548664 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.57
• LOG S: -2.47
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4