N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 700403
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nocc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1nocc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(26)18-13-16(22-19(25)17-10-12-27-23-17)14-24(18)11-6-9-15-7-4-3-5-8-15/h3-10,12,16,18H,2,11,13-14H2,1H3,(H,21,26)(H,22,25)/b9-6+/t16-,18+/m1/s1
• InChIKey: NHBWFYXJJYXTHG-OTTBVJJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4R)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.420586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87409794
• LogD (pH = 7.4): 1.541925
• Log P: 1.562674
• Molar Refractivity: 103.9174 cm^3
• Polarizability: 39.014603 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7