4-[1-(2-methylfuran-3-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 318303
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C14H14N2O2/c1-10-13(4-7-18-10)14(17)16-8-12(9-16)11-2-5-15-6-3-11/h2-7,12H,8-9H2,1H3
• InChIKey: CSJKVGDEHWBKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methylfuran-3-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 4-[1-(2-methylfuran-3-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 4-[1-(2-methyl-3-furoyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7806055
• LogD (pH = 7.4): 0.8932333
• Log P: 0.894935
• Molar Refractivity: 67.8438 cm^3
• Polarizability: 25.29426 Å^3
• Polar Surface Area: 46.34 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: 0.73
• LOG S: -0.29
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2