N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-2-carboxamide

• ChemBase ID: 664533
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCS(=O)CC)cc2)oc(cc1)C
• Canonical SMILES: CCS(=O)CCC(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C17H20N2O4S/c1-3-24(22)11-10-16(20)18-13-5-7-14(8-6-13)19-17(21)15-9-4-12(2)23-15/h4-9H,3,10-11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DBDWXMLFPRIIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-2-carboxamide
• IUPAC Traditional name: N-{4-[3-(ethanesulfinyl)propanamido]phenyl}-5-methylfuran-2-carboxamide
• Synonyms: N-(4-{[3-(ethylsulfinyl)propanoyl]amino}phenyl)-5-methyl-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.987898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7543113
• LogD (pH = 7.4): 0.7543008
• Log P: 0.75431144
• Molar Refractivity: 97.5538 cm^3
• Polarizability: 35.62945 Å^3
• Polar Surface Area: 88.41 Å^2