N-methyl-N-{[5-(oxan-2-yl)furan-2-yl]methyl}thian-4-amine

• ChemBase ID: 567957
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: c1(oc(cc1)CN(C1CCSCC1)C)C1OCCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C16H25NO2S/c1-17(13-7-10-20-11-8-13)12-14-5-6-16(19-14)15-4-2-3-9-18-15/h5-6,13,15H,2-4,7-12H2,1H3
• InChIKey: CDTOAPLFAHEXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(oxan-2-yl)furan-2-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[5-(oxan-2-yl)furan-2-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5954945
• LogD (pH = 7.4): 1.0545868
• Log P: 2.5334606
• Molar Refractivity: 84.7015 cm^3
• Polarizability: 33.10347 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.69
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4