N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}oxolane-3-carboxamide

• ChemBase ID: 358097
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: C(=O)(C1COCC1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)C1COCC1)C
• InChI: InChI=1S/C16H23NO2S/c1-13-4-6-15(7-5-13)20-11-3-9-17(2)16(18)14-8-10-19-12-14/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: RKRJHUPCCSULKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}oxolane-3-carboxamide
• Synonyms: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4489493
• LogD (pH = 7.4): 2.4489496
• Log P: 2.4489496
• Molar Refractivity: 85.0587 cm^3
• Polarizability: 32.879997 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.31
• LOG S: -3.31
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6