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

• ChemBase ID: 549572
• Molecular Formular: C22H18ClNO4S
• Molecular Mass: 427.90062
• Monoisotopic Mass: 427.06450674
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C22H18ClNO4S/c23-18-9-15(14-3-4-29-11-14)7-16-8-17(28-22(16)18)10-24-21(25)6-13-1-2-19-20(5-13)27-12-26-19/h1-5,7,9,11,17H,6,8,10,12H2,(H,24,25)
• InChIKey: KSFPCBFQNJCRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4263783
• LogD (pH = 7.4): 4.4263783
• Log P: 4.4263783
• Molar Refractivity: 110.4302 cm^3
• Polarizability: 44.234383 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -6.33
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5