N-methyl-N-{2-[(4-methylphenyl)sulfanyl]propyl}oxan-4-amine

• ChemBase ID: 505765
• Molecular Formular: C16H25NOS
• Molecular Mass: 279.4408
• Monoisotopic Mass: 279.16568543
• SMILES: N(CC(Sc1ccc(cc1)C)C)(C1CCOCC1)C
• Canonical SMILES: CC(Sc1ccc(cc1)C)CN(C1CCOCC1)C
• InChI: InChI=1S/C16H25NOS/c1-13-4-6-16(7-5-13)19-14(2)12-17(3)15-8-10-18-11-9-15/h4-7,14-15H,8-12H2,1-3H3
• InChIKey: IFQDMHBPNJULMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]propyl}oxan-4-amine
• IUPAC Traditional name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]propyl}oxan-4-amine
• Synonyms: N-methyl-N-{2-[(4-methylphenyl)thio]propyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19801891
• LogD (pH = 7.4): 0.9409236
• Log P: 3.2257802
• Molar Refractivity: 84.9469 cm^3
• Polarizability: 33.223602 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -2.41
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5