5-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 417770
• Molecular Formular: C24H21NO4S
• Molecular Mass: 419.49284
• Monoisotopic Mass: 419.11912916
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H21NO4S/c1-14(26)20-5-3-4-6-21(20)16-7-8-22-17(9-16)10-19(29-22)12-25-24(28)18-11-23(15(2)27)30-13-18/h3-9,11,13,19H,10,12H2,1-2H3,(H,25,28)
• InChIKey: YPKAIDOXPZXCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.466669
• LogD (pH = 7.4): 3.466669
• Log P: 3.466669
• Molar Refractivity: 116.3968 cm^3
• Polarizability: 45.315308 Å^3
• Polar Surface Area: 72.47 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: 3.93
• LOG S: -6.33
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6