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

• ChemBase ID: 496129
• Molecular Formular: C24H22ClNO5S
• Molecular Mass: 471.95318
• Monoisotopic Mass: 471.09072149
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)COc3c(OC)cccc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22ClNO5S/c1-14(27)21-7-8-22(32-21)15-9-16-10-17(31-24(16)18(25)11-15)12-26-23(28)13-30-20-6-4-3-5-19(20)29-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: DBMBKNZJWZYKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.01483
• LogD (pH = 7.4): 4.0148296
• Log P: 4.01483
• Molar Refractivity: 122.3377 cm^3
• Polarizability: 48.738323 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.99
• LOG S: -6.25
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7