N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 512433
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCC1CN(CCC(F)(F)F)CC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)6-8-22-7-5-12(11-22)10-21-16(23)15-9-13-3-1-2-4-14(13)24-15/h1-4,9,12H,5-8,10-11H2,(H,21,23)
• InChIKey: ZCEXYVWMGFLEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43315756
• LogD (pH = 7.4): 1.357789
• Log P: 2.2323909
• Molar Refractivity: 84.2229 cm^3
• Polarizability: 32.278824 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.53
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5