N-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 573092
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NCC)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-4-21-18(24)13-7-8-23(10-13)11-17-12(2)26-19(22-17)15-9-14(25-3)5-6-16(15)20/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,21,24)
• InChIKey: QKBNIJFEPXBRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77632606
• LogD (pH = 7.4): 0.989428
• Log P: 1.705359
• Molar Refractivity: 106.8132 cm^3
• Polarizability: 37.294235 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.24
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6