N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase ID: 507239
• Molecular Formular: C23H23NO4S2
• Molecular Mass: 441.56302
• Monoisotopic Mass: 441.10685022
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCc2sccc2)cc1)C
• Canonical SMILES: O=C(CCc1cccs1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H23NO4S2/c1-30(26,27)20-10-7-16(8-11-20)21-6-2-4-17-14-18(28-23(17)21)15-24-22(25)12-9-19-5-3-13-29-19/h2-8,10-11,13,18H,9,12,14-15H2,1H3,(H,24,25)
• InChIKey: CDTTZEHZZYZCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6164167
• LogD (pH = 7.4): 3.6164167
• Log P: 3.6164167
• Molar Refractivity: 118.4012 cm^3
• Polarizability: 47.697556 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -6.04
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6