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

• ChemBase ID: 369687
• Molecular Formular: C27H34N2O5S
• Molecular Mass: 498.63426
• Monoisotopic Mass: 498.2188432
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C3(N4CCOCC4)CCCCC3)cc2)cc1)C
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C27H34N2O5S/c1-35(31,32)24-8-5-20(6-9-24)21-7-10-25-22(17-21)18-23(34-25)19-28-26(30)27(11-3-2-4-12-27)29-13-15-33-16-14-29/h5-10,17,23H,2-4,11-16,18-19H2,1H3,(H,28,30)
• InChIKey: OBVZGZQYLMDIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• Synonyms: N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-(4-morpholinyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174334
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9837929
• LogD (pH = 7.4): 3.0597088
• Log P: 3.1250424
• Molar Refractivity: 135.5919 cm^3
• Polarizability: 54.943356 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.86
• LOG S: -4.31
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5