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

• ChemBase ID: 527483
• Molecular Formular: C22H20ClNO4S
• Molecular Mass: 429.9165
• Monoisotopic Mass: 429.08015681
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)cscc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cscc1)OC
• InChI: InChI=1S/C22H20ClNO4S/c1-26-16-3-4-20(27-2)18(10-16)14-7-15-8-17(28-21(15)19(23)9-14)11-24-22(25)13-5-6-29-12-13/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,24,25)
• InChIKey: NAUPYHULKAZTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5076365
• LogD (pH = 7.4): 4.507637
• Log P: 4.507637
• Molar Refractivity: 113.5383 cm^3
• Polarizability: 44.76045 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.94
• LOG S: -6.97
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4