N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 671082
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-19-17(23)15-7-14(9-22(15)8-13-5-6-26-10-13)21-18(24)16-11(2)20-12(3)25-16/h5-6,10,14-15H,4,7-9H2,1-3H3,(H,19,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: WCHVWSIJZAUQRP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• Synonyms: (4R)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N-ethyl-1-(3-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6588061
• LogD (pH = 7.4): 0.07399045
• Log P: 0.099132046
• Molar Refractivity: 99.2537 cm^3
• Polarizability: 37.738426 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.62
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6