N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 369747
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CCc3cc(OC)ccc3)cc2)cc1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H27NO5S/c1-31-22-5-3-4-18(14-22)6-13-26(28)27-17-23-16-21-15-20(9-12-25(21)32-23)19-7-10-24(11-8-19)33(2,29)30/h3-5,7-12,14-15,23H,6,13,16-17H2,1-2H3,(H,27,28)
• InChIKey: KDMVKPOHAWVHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• Synonyms: 3-(3-methoxyphenyl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.545864
• LogD (pH = 7.4): 3.545864
• Log P: 3.545864
• Molar Refractivity: 127.8205 cm^3
• Polarizability: 51.562027 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -5.69
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6