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

• ChemBase ID: 678074
• Molecular Formular: C16H16ClNO2S
• Molecular Mass: 321.82174
• Monoisotopic Mass: 321.05902744
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C16H16ClNO2S/c1-2-15(19)18-8-13-6-12-5-11(10-3-4-21-9-10)7-14(17)16(12)20-13/h3-5,7,9,13H,2,6,8H2,1H3,(H,18,19)
• InChIKey: SDDJBUAYWSTNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6693406
• LogD (pH = 7.4): 3.6693408
• Log P: 3.6693408
• Molar Refractivity: 84.5683 cm^3
• Polarizability: 34.008595 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -5.29
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3