1-(2-ethoxypyridine-3-carbonyl)-2-(furan-2-yl)azepane

• ChemBase ID: 522429
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C18H22N2O3/c1-2-22-17-14(8-6-11-19-17)18(21)20-12-5-3-4-9-15(20)16-10-7-13-23-16/h6-8,10-11,13,15H,2-5,9,12H2,1H3
• InChIKey: BZYVPAAFVKFYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxypyridine-3-carbonyl)-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-(2-ethoxypyridine-3-carbonyl)-2-(furan-2-yl)azepane
• Synonyms: 1-[(2-ethoxy-3-pyridinyl)carbonyl]-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.986523
• LogD (pH = 7.4): 2.9865808
• Log P: 2.9865816
• Molar Refractivity: 87.7149 cm^3
• Polarizability: 33.414978 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.1
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4