N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 747423
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nocc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)NC(=O)c1ccon1
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(25)16-10-14(21-18(24)15-8-9-27-22-15)12-23(16)11-13-6-4-5-7-17(13)26-2/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: XSQBAPPIRQXXDH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.419987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13380095
• LogD (pH = 7.4): 0.7758941
• Log P: 0.79508716
• Molar Refractivity: 100.062 cm^3
• Polarizability: 38.052036 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -2.65
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7