N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase ID: 612304
• Molecular Formular: C17H15ClF3NO2S
• Molecular Mass: 389.8197096
• Monoisotopic Mass: 389.04641207
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H15ClF3NO2S/c18-14-7-11(10-2-4-25-9-10)5-12-6-13(24-16(12)14)8-22-15(23)1-3-17(19,20)21/h2,4-5,7,9,13H,1,3,6,8H2,(H,22,23)
• InChIKey: PHMJARJGAVYBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.367481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.304071
• LogD (pH = 7.4): 4.3040667
• Log P: 4.304071
• Molar Refractivity: 89.9526 cm^3
• Polarizability: 35.153687 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -6.65
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5