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

• ChemBase ID: 468688
• Molecular Formular: C15H14ClNO2S
• Molecular Mass: 307.79516
• Monoisotopic Mass: 307.04337737
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C15H14ClNO2S/c1-9(18)17-7-13-5-12-4-11(10-2-3-20-8-10)6-14(16)15(12)19-13/h2-4,6,8,13H,5,7H2,1H3,(H,17,18)
• InChIKey: CNFGOPBOHJBHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.757684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9688048
• LogD (pH = 7.4): 2.9688048
• Log P: 2.9688048
• Molar Refractivity: 79.9414 cm^3
• Polarizability: 32.169403 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -4.58
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3