5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 349419
• Molecular Formular: C21H19F3N2O4
• Molecular Mass: 420.3817696
• Monoisotopic Mass: 420.12969176
• SMILES: N1C(=O)CCC1C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H19F3N2O4/c22-21(23,24)30-15-3-1-2-12(9-15)13-4-6-18-14(8-13)10-16(29-18)11-25-20(28)17-5-7-19(27)26-17/h1-4,6,8-9,16-17H,5,7,10-11H2,(H,25,28)(H,26,27)
• InChIKey: MCHYGMWZONEDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3491054
• LogD (pH = 7.4): 3.3490639
• Log P: 3.3491058
• Molar Refractivity: 96.5452 cm^3
• Polarizability: 39.399426 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -4.28
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5