N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 683332
• Molecular Formular: C17H22N6O4
• Molecular Mass: 374.39438
• Monoisotopic Mass: 374.17025321
• SMILES: N1(C(=O)Cn2cncc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncoc2C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H22N6O4/c1-3-19-16(25)13-6-12(21-17(26)15-11(2)27-10-20-15)7-23(13)14(24)8-22-5-4-18-9-22/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,19,25)(H,21,26)/t12-,13-/m0/s1
• InChIKey: ZKHMJWBOXXRKDV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-imidazol-1-ylacetyl)-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5119421
• LogD (pH = 7.4): -2.0475087
• Log P: -1.9881322
• Molar Refractivity: 95.0249 cm^3
• Polarizability: 35.757313 Å^3
• Polar Surface Area: 122.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.79
• LOG S: -1.71
• Polar Surface Area: 122.36 Å^2
• Rotatable Bonds: 6