N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}azepan-4-amine

• ChemBase ID: 707272
• Molecular Formular: C16H26N2S
• Molecular Mass: 278.45604
• Monoisotopic Mass: 278.18166984
• SMILES: N1(Cc2cc(SC)ccc2)CCC(N(C)C)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H26N2S/c1-17(2)15-7-5-10-18(11-9-15)13-14-6-4-8-16(12-14)19-3/h4,6,8,12,15H,5,7,9-11,13H2,1-3H3
• InChIKey: UISIJOPYLHAIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-[3-(methylthio)benzyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.295183
• LogD (pH = 7.4): 0.018591193
• Log P: 3.0870285
• Molar Refractivity: 87.4553 cm^3
• Polarizability: 34.163097 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -2.65
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4