benzyl N-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}carbamate

• ChemBase ID: 776442
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1noc(c1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-13(2)17-10-16(21-26-17)18(23)22-9-8-15(11-22)20-19(24)25-12-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: PRUKLNWDRCXNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}carbamate
• IUPAC Traditional name: benzyl N-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]carbamate
• Synonyms: benzyl {1-[(5-isopropylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4225194
• LogD (pH = 7.4): 2.4225192
• Log P: 2.4225194
• Molar Refractivity: 96.3415 cm^3
• Polarizability: 36.461224 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.72
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6