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

• ChemBase ID: 316546
• Molecular Formular: C18H18ClNO2S
• Molecular Mass: 347.85902
• Monoisotopic Mass: 347.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO2S/c1-2-3-4-17(21)20-10-15-8-14-7-13(12-5-6-23-11-12)9-16(19)18(14)22-15/h2,5-7,9,11,15H,1,3-4,8,10H2,(H,20,21)
• InChIKey: IKWPMUQKRPONQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.25449
• LogD (pH = 7.4): 4.25449
• Log P: 4.25449
• Molar Refractivity: 93.8144 cm^3
• Polarizability: 37.44715 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: 4.67
• LOG S: -5.97
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6