methyl 4-{5-chloro-2-[(1,3-thiazol-5-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate

• ChemBase ID: 478793
• Molecular Formular: C21H17ClN2O4S
• Molecular Mass: 428.88868
• Monoisotopic Mass: 428.05975571
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)c1scnc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1scnc1
• InChI: InChI=1S/C21H17ClN2O4S/c1-27-21(26)13-4-2-12(3-5-13)17-8-15(22)6-14-7-16(28-19(14)17)9-24-20(25)18-10-23-11-29-18/h2-6,8,10-11,16H,7,9H2,1H3,(H,24,25)
• InChIKey: WIUSJNFSAQFQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-chloro-2-[(1,3-thiazol-5-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC Traditional name: methyl 4-{5-chloro-2-[(1,3-thiazol-5-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• Synonyms: methyl 4-(5-chloro-2-{[(1,3-thiazol-5-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.837242
• LogD (pH = 7.4): 3.837244
• Log P: 3.8372467
• Molar Refractivity: 110.5239 cm^3
• Polarizability: 43.277725 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -6.97
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5