N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-3-carboxamide

• ChemBase ID: 443721
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCS(=O)CC)cc2)cc(oc1)C
• Canonical SMILES: CCS(=O)CCC(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C17H20N2O4S/c1-3-24(22)9-8-16(20)18-14-4-6-15(7-5-14)19-17(21)13-10-12(2)23-11-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KLGJFFBKYNEQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-3-carboxamide
• Synonyms: N-(4-{[3-(ethylsulfinyl)propanoyl]amino}phenyl)-5-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.390794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8343103
• LogD (pH = 7.4): 0.8343061
• Log P: 0.83431035
• Molar Refractivity: 97.6763 cm^3
• Polarizability: 35.62688 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.57
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 7