N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 680644
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)COC)cc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H23NO6S/c1-28-14-17-8-11-21(29-17)23(25)24-13-18-12-16-4-3-5-20(22(16)30-18)15-6-9-19(10-7-15)31(2,26)27/h3-11,18H,12-14H2,1-2H3,(H,24,25)
• InChIKey: VNYYYIXDJINBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1348257
• LogD (pH = 7.4): 2.1348257
• Log P: 2.1348257
• Molar Refractivity: 116.5404 cm^3
• Polarizability: 46.401825 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -5.29
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 5