N-(2-{4-[({[5-(methoxymethyl)furan-2-yl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide

• ChemBase ID: 345324
• Molecular Formular: C20H25N3O5S
• Molecular Mass: 419.4946
• Monoisotopic Mass: 419.15149192
• SMILES: c1(nc(c(o1)C)CN(Cc1oc(cc1)COC)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C
• InChI: InChI=1S/C20H25N3O5S/c1-14-19(12-23(2)11-15-9-10-16(28-15)13-26-3)21-20(27-14)17-7-5-6-8-18(17)22-29(4,24)25/h5-10,22H,11-13H2,1-4H3
• InChIKey: QQQVYRKULUXIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[({[5-(methoxymethyl)furan-2-yl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{4-[({[5-(methoxymethyl)furan-2-yl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• Synonyms: N-[2-(4-{[{[5-(methoxymethyl)-2-furyl]methyl}(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.561481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1152504
• LogD (pH = 7.4): 0.8203166
• Log P: 0.8350123
• Molar Refractivity: 120.1705 cm^3
• Polarizability: 43.40114 Å^3
• Polar Surface Area: 97.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -2.52
• Polar Surface Area: 97.81 Å^2
• Rotatable Bonds: 7