N-[2-(benzylsulfanyl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 344746
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: N1(C(C(=O)NCCSCc2ccccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C17H26N2OS/c1-19-12-7-3-6-10-16(19)17(20)18-11-13-21-14-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,18,20)
• InChIKey: JIZASWPNWXLDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6707218
• LogD (pH = 7.4): 2.4139473
• Log P: 3.0048416
• Molar Refractivity: 91.0676 cm^3
• Polarizability: 35.66462 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.44
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6