N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide

• ChemBase ID: 520892
• Molecular Formular: C24H25NO3S
• Molecular Mass: 407.5252
• Monoisotopic Mass: 407.15551467
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C(C)(C)C)cc2)cc1
• Canonical SMILES: O=C(C(C)(C)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H25NO3S/c1-14(26)21-9-10-22(29-21)16-5-7-18-15(11-16)6-8-20-19(18)12-17(28-20)13-25-23(27)24(2,3)4/h5-11,17H,12-13H2,1-4H3,(H,25,27)
• InChIKey: HKJGFPDKWKCCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.840566
• LogD (pH = 7.4): 4.8405666
• Log P: 4.8405666
• Molar Refractivity: 115.2602 cm^3
• Polarizability: 47.099693 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.9
• LOG S: -6.59
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5