1-[6-(furan-3-yl)pyridine-3-carbonyl]-4-phenylazepane

• ChemBase ID: 542911
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(c2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccoc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-22(19-8-9-21(23-15-19)20-11-14-26-16-20)24-12-4-7-18(10-13-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,11,14-16,18H,4,7,10,12-13H2
• InChIKey: GUUYVDKVHDEFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(furan-3-yl)pyridine-3-carbonyl]-4-phenylazepane
• IUPAC Traditional name: 1-[6-(furan-3-yl)pyridine-3-carbonyl]-4-phenylazepane
• Synonyms: 1-{[6-(3-furyl)pyridin-3-yl]carbonyl}-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9423118
• LogD (pH = 7.4): 3.9426408
• Log P: 3.9426448
• Molar Refractivity: 101.4371 cm^3
• Polarizability: 40.021484 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3