N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 426990
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2cc3c(OCCO3)cc2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H23NO6S/c1-33(28,29)20-8-5-16(6-9-20)21-4-2-3-17-13-19(32-24(17)21)15-26-25(27)18-7-10-22-23(14-18)31-12-11-30-22/h2-10,14,19H,11-13,15H2,1H3,(H,26,27)
• InChIKey: AQUHKPYOPRUENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7919335
• LogD (pH = 7.4): 2.7919338
• Log P: 2.7919338
• Molar Refractivity: 123.6623 cm^3
• Polarizability: 49.45871 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -5.99
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 4