N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase ID: 614845
• Molecular Formular: C17H19FN2OS2
• Molecular Mass: 350.4739632
• Monoisotopic Mass: 350.09228346
• SMILES: c1(c(CNC2CSCCSC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC1CSCCSC1
• InChI: InChI=1S/C17H19FN2OS2/c18-15-5-1-2-6-16(15)21-17-13(4-3-7-19-17)10-20-14-11-22-8-9-23-12-14/h1-7,14,20H,8-12H2
• InChIKey: SHTLPRTYFJZDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73527765
• LogD (pH = 7.4): 2.4229877
• Log P: 3.5049784
• Molar Refractivity: 96.2792 cm^3
• Polarizability: 37.378876 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.44
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5