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

• ChemBase ID: 494820
• Molecular Formular: C18H18ClNO2S
• Molecular Mass: 347.85902
• Monoisotopic Mass: 347.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO2S/c19-16-8-13(12-4-5-23-10-12)6-14-7-15(22-17(14)16)9-20-18(21)11-2-1-3-11/h4-6,8,10-11,15H,1-3,7,9H2,(H,20,21)
• InChIKey: IFXYUNCTDDTGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1931696
• LogD (pH = 7.4): 4.1931696
• Log P: 4.1931696
• Molar Refractivity: 91.9416 cm^3
• Polarizability: 36.96247 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: 4.48
• LOG S: -5.98
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4