2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase ID: 489532
• Molecular Formular: C22H20ClFN2O3
• Molecular Mass: 414.8572032
• Monoisotopic Mass: 414.11464841
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H20ClFN2O3/c1-13-18(11-26-8-2-3-19(26)14-4-6-15(24)7-5-14)25-22(29-13)16-9-20-21(10-17(16)23)28-12-27-20/h4-7,9-10,19H,2-3,8,11-12H2,1H3
• InChIKey: XZSGHXVHVQGRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• Synonyms: 2-(6-chloro-1,3-benzodioxol-5-yl)-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.786327
• LogD (pH = 7.4): 4.399473
• Log P: 4.7223554
• Molar Refractivity: 117.6511 cm^3
• Polarizability: 41.975815 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.63
• LOG S: -3.94
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4