N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 475637
• Molecular Formular: C25H25NO3S
• Molecular Mass: 419.5359
• Monoisotopic Mass: 419.15551467
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCCc3sccc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C)CCCc1cccs1
• InChI: InChI=1S/C25H25NO3S/c1-17(27)22-8-2-3-9-23(22)18-11-12-24-19(14-18)15-20(29-24)16-26-25(28)10-4-6-21-7-5-13-30-21/h2-3,5,7-9,11-14,20H,4,6,10,15-16H2,1H3,(H,26,28)
• InChIKey: OWXFQKNZOFWMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.778324
• LogD (pH = 7.4): 4.778324
• Log P: 4.778324
• Molar Refractivity: 119.4014 cm^3
• Polarizability: 47.303707 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -6.62
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8