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

• ChemBase ID: 667003
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(noc(c1)CCC)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-6-16-11-17(20-23-16)18(22)19-15-9-10-21(13-15)12-14-7-4-3-5-8-14/h3-5,7-8,11,15H,2,6,9-10,12-13H2,1H3,(H,19,22)/t15-/m0/s1
• InChIKey: QODUBELXTVYIHE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.515776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3569795
• LogD (pH = 7.4): 2.0927935
• Log P: 2.6559298
• Molar Refractivity: 90.5761 cm^3
• Polarizability: 34.197464 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: 1.7
• LOG S: -2.94
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6