4-{[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl}morpholine

• ChemBase ID: 505245
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCN(CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N3O5S/c1-14-12-16-13-15(2-3-17(16)26-14)18(22)19-4-6-20(7-5-19)27(23,24)21-8-10-25-11-9-21/h2-3,12-13H,4-11H2,1H3
• InChIKey: FFFZNESRHKQDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl}morpholine
• IUPAC Traditional name: 4-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-ylsulfonyl]morpholine
• Synonyms: 4-({4-[(2-methyl-1-benzofuran-5-yl)carbonyl]-1-piperazinyl}sulfonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.028227119
• LogD (pH = 7.4): -0.02822703
• Log P: -0.028227028
• Molar Refractivity: 100.4855 cm^3
• Polarizability: 40.150436 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.3
• LOG S: -2.27
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 1