N-[(3S,5S)-5-(ethylcarbamoyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 565841
• Molecular Formular: C16H22N6O5
• Molecular Mass: 378.38308
• Monoisotopic Mass: 378.16516783
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nocc1
• InChI: InChI=1S/C16H22N6O5/c1-3-17-16(24)12-6-10(18-15(23)11-4-5-26-20-11)7-22(12)8-13-19-14(9-25-2)27-21-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,24)(H,18,23)/t10-,12-/m0/s1
• InChIKey: DSCNWRWWTLIVJM-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.413525
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.72164094
• LogD (pH = 7.4): -0.7147621
• Log P: -0.71466976
• Molar Refractivity: 94.6197 cm^3
• Polarizability: 35.20953 Å^3
• Polar Surface Area: 135.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: -2.18
• LOG S: -1.41
• Polar Surface Area: 135.62 Å^2
• Rotatable Bonds: 8