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

• ChemBase ID: 585650
• Molecular Formular: C18H17ClN2O3S
• Molecular Mass: 376.85718
• Monoisotopic Mass: 376.06484109
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H17ClN2O3S/c19-14-7-11(10-3-4-25-9-10)5-12-6-13(24-17(12)14)8-20-18(23)15-1-2-16(22)21-15/h3-5,7,9,13,15H,1-2,6,8H2,(H,20,23)(H,21,22)
• InChIKey: ZKXQZZIMUOQUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.541795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3024774
• LogD (pH = 7.4): 2.3022034
• Log P: 2.302481
• Molar Refractivity: 95.3855 cm^3
• Polarizability: 38.2024 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.13
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4