N-{4-[(2-methanesulfonylethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase ID: 377844
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCCS(=O)(=O)C)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H18N2O5S/c1-11-14(7-9-23-11)16(20)18-13-5-3-12(4-6-13)15(19)17-8-10-24(2,21)22/h3-7,9H,8,10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: NJDNNOICTGQZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-methanesulfonylethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{4-[(2-methanesulfonylethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• Synonyms: 2-methyl-N-[4-({[2-(methylsulfonyl)ethyl]amino}carbonyl)phenyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.220056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15894608
• LogD (pH = 7.4): 0.1589401
• Log P: 0.15894635
• Molar Refractivity: 91.2971 cm^3
• Polarizability: 34.199745 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -3.14
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 6