4-phenyl-1-(thian-4-yl)azepane

• ChemBase ID: 722852
• Molecular Formular: C17H25NS
• Molecular Mass: 275.4521
• Monoisotopic Mass: 275.17077081
• SMILES: N1(CCC(c2ccccc2)CCC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H25NS/c1-2-5-15(6-3-1)16-7-4-11-18(12-8-16)17-9-13-19-14-10-17/h1-3,5-6,16-17H,4,7-14H2
• InChIKey: YQZGZWFMBCKWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(thian-4-yl)azepane
• IUPAC Traditional name: 4-phenyl-1-(thian-4-yl)azepane
• Synonyms: 4-phenyl-1-(tetrahydro-2H-thiopyran-4-yl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.27035013
• LogD (pH = 7.4): 0.79390335
• Log P: 3.7585876
• Molar Refractivity: 85.8278 cm^3
• Polarizability: 33.692646 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.77
• LOG S: -3.42
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2