N-(furan-3-ylmethyl)-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase ID: 763122
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S(=O)(=O)(N(C(C(=O)NCc1cocc1)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)NCc1cocc1
• InChI: InChI=1S/C15H18N2O4S/c1-12(15(18)16-10-13-8-9-21-11-13)17(22(2,19)20)14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,16,18)
• InChIKey: HMXFPIAZNJPQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-2-(N-phenylmethanesulfonamido)propanamide
• Synonyms: N-(3-furylmethyl)-2-[(methylsulfonyl)(phenyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8982607
• LogD (pH = 7.4): 0.89826065
• Log P: 0.8982607
• Molar Refractivity: 82.0613 cm^3
• Polarizability: 32.54869 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.02
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5