N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-4-amine

• ChemBase ID: 864686
• Molecular Formular: C17H30N2S
• Molecular Mass: 294.4985
• Monoisotopic Mass: 294.21296997
• SMILES: s1c(ccc1CC(C)C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C17H30N2S/c1-14(2)12-16-7-8-17(20-16)13-19-10-5-6-15(9-11-19)18(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3
• InChIKey: XUSJBBWZBKXRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-4-amine
• Synonyms: 1-[(5-isobutyl-2-thienyl)methyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.573447
• LogD (pH = 7.4): 0.8038204
• Log P: 4.19371
• Molar Refractivity: 90.3162 cm^3
• Polarizability: 35.180206 Å^3
• Polar Surface Area: 6.48 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: 3.9
• LOG S: -3.67
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5