N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 720645
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N[C@@H]2CN(Cc3ccccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-17-11-18(24-21-17)19(23)20-16-8-9-22(13-16)12-15-6-4-3-5-7-15/h3-7,11,14,16H,8-10,12-13H2,1-2H3,(H,20,23)/t16-/m0/s1
• InChIKey: SDHHYTCUTQGCHA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-isobutylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.578039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4240928
• LogD (pH = 7.4): 2.1237962
• Log P: 2.586922
• Molar Refractivity: 94.9189 cm^3
• Polarizability: 36.035465 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.6
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6