N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase ID: 660024
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(c(CNC(=O)C2N(C)CCCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-24-13-6-2-3-10-17(24)19(25)23-14-15-8-7-12-22-20(15)26-18-11-5-4-9-16(18)21/h4-5,7-9,11-12,17H,2-3,6,10,13-14H2,1H3,(H,23,25)
• InChIKey: ZBASEBZQIWWQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89413977
• LogD (pH = 7.4): 2.6551993
• Log P: 3.3360248
• Molar Refractivity: 98.5063 cm^3
• Polarizability: 37.995674 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -3.45
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5