N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 537193
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)noc(c1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-13-8-9-19(27-13)16-11-24(12-18(16)22-14(2)25)21(26)17-10-20(28-23-17)15-6-4-3-5-7-15/h3-10,16,18H,11-12H2,1-2H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: HSIQBPMSPSOKBH-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8007555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5370322
• LogD (pH = 7.4): 1.5370322
• Log P: 1.5370322
• Molar Refractivity: 102.8189 cm^3
• Polarizability: 39.8716 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.74
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4