N-[(3S,4R)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 620617
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C15H23N3O4/c1-3-4-11-8-18(9-13(11)16-10(2)19)15(21)6-5-12-7-14(20)17-22-12/h7,11,13H,3-6,8-9H2,1-2H3,(H,16,19)(H,17,20)/t11-,13-/m1/s1
• InChIKey: VQBWSXGCZXRXAN-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3287556
• LogD (pH = 7.4): -0.8817662
• Log P: 0.4540291
• Molar Refractivity: 80.9287 cm^3
• Polarizability: 30.793148 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.05
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6