5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide

• ChemBase ID: 499549
• Molecular Formular: C12H21N3O4S
• Molecular Mass: 303.37784
• Monoisotopic Mass: 303.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)c1oc(cc1)CN(C)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H21N3O4S/c1-14(2)9-10-5-6-11(19-10)12(16)13-7-8-15(3)20(4,17)18/h5-6H,7-9H2,1-4H3,(H,13,16)
• InChIKey: DFPCHDAPYUQTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide
• Synonyms: 5-[(dimethylamino)methyl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3458884
• LogD (pH = 7.4): -1.682929
• Log P: -1.2902156
• Molar Refractivity: 76.7355 cm^3
• Polarizability: 29.856577 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.55
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6