2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 553923
• Molecular Formular: C25H22ClNO5S
• Molecular Mass: 483.96388
• Monoisotopic Mass: 483.09072149
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)COc3ccc(C(=O)C)cc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H22ClNO5S/c1-14(28)16-3-5-19(6-4-16)31-13-24(30)27-12-20-10-18-9-17(11-21(26)25(18)32-20)23-8-7-22(33-23)15(2)29/h3-9,11,20H,10,12-13H2,1-2H3,(H,27,30)
• InChIKey: LPEYIESDMNJFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(4-acetylphenoxy)-N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 4.99
• LOG S: -6.57
• Polar Surface Area: 81.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.152476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.730149
• LogD (pH = 7.4): 3.7301483
• Log P: 3.730149
• Molar Refractivity: 126.2773 cm^3
• Polarizability: 49.952847 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8