N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 603709
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCCSCc1occc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H25NO3S/c1-16(2)11-13(6-9-20-16)15(18)17-7-4-10-21-12-14-5-3-8-19-14/h3,5,8,13H,4,6-7,9-12H2,1-2H3,(H,17,18)
• InChIKey: HIWYSAOGNGQRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8448155
• LogD (pH = 7.4): 1.8448159
• Log P: 1.8448159
• Molar Refractivity: 86.2143 cm^3
• Polarizability: 33.532543 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.11
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7