2-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase ID: 510527
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: n1c(cc(o1)CN1C(c2ccc(cc2)F)CCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H18FN3O/c20-15-8-6-14(7-9-15)19-5-3-11-23(19)13-16-12-18(22-24-16)17-4-1-2-10-21-17/h1-2,4,6-10,12,19H,3,5,11,13H2
• InChIKey: PJEKROCXZMQLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• Synonyms: 2-(5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-isoxazolyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3916351
• LogD (pH = 7.4): 3.1363306
• Log P: 3.7331822
• Molar Refractivity: 90.1957 cm^3
• Polarizability: 35.61776 Å^3
• Polar Surface Area: 42.16 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: 1.79
• LOG S: -2.08
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4