2-(furan-2-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepane

• ChemBase ID: 697983
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C19H21N3O2/c1-14-7-5-10-18-20-15(13-22(14)18)19(23)21-11-4-2-3-8-16(21)17-9-6-12-24-17/h5-7,9-10,12-13,16H,2-4,8,11H2,1H3
• InChIKey: JMTVVMFKPWVRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepane
• Synonyms: 2-{[2-(2-furyl)azepan-1-yl]carbonyl}-5-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7774029
• LogD (pH = 7.4): 2.7823122
• Log P: 2.782375
• Molar Refractivity: 93.0026 cm^3
• Polarizability: 34.670753 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -3.9
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2