N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase ID: 316278
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1cc(OCC)ccc1)CCO)C)C
• Canonical SMILES: OCCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H28N2O5S/c1-4-25-17-7-5-6-16(12-17)13-21(10-11-22)15-19-9-8-18(26-19)14-20(2)27(3,23)24/h5-9,12,22H,4,10-11,13-15H2,1-3H3
• InChIKey: VBNSMQCYEKMGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• Synonyms: N-[(5-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2852284
• LogD (pH = 7.4): 0.3856242
• Log P: 0.7917281
• Molar Refractivity: 105.4007 cm^3
• Polarizability: 41.511486 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -2.39
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 10