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

• ChemBase ID: 357104
• Molecular Formular: C18H18ClNO3S
• Molecular Mass: 363.85842
• Monoisotopic Mass: 363.06959212
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO3S/c19-16-7-13(12-2-4-24-10-12)5-14-6-15(23-17(14)16)8-20-18(21)11-1-3-22-9-11/h2,4-5,7,10-11,15H,1,3,6,8-9H2,(H,20,21)
• InChIKey: DKOQPHJFJXWJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.663202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1011496
• LogD (pH = 7.4): 3.1011496
• Log P: 3.1011496
• Molar Refractivity: 93.9371 cm^3
• Polarizability: 37.668663 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.05
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4