N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(morpholin-4-yl)propanamide

• ChemBase ID: 511921
• Molecular Formular: C23H28N2O3S
• Molecular Mass: 412.54502
• Monoisotopic Mass: 412.18206377
• SMILES: c12c(OC(C2)CNC(=O)C(N2CCOCC2)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C23H28N2O3S/c1-16(25-9-11-27-12-10-25)23(26)24-15-20-14-19-13-18(5-8-22(19)28-20)17-3-6-21(29-2)7-4-17/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: NOTAMHDLPYBLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(morpholin-4-yl)propanamide
• Synonyms: N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(4-morpholinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0801446
• LogD (pH = 7.4): 3.4468853
• Log P: 3.4542978
• Molar Refractivity: 117.7871 cm^3
• Polarizability: 47.225418 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -4.02
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5