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

• ChemBase ID: 653789
• Molecular Formular: C18H18F2N4O2
• Molecular Mass: 360.3579264
• Monoisotopic Mass: 360.13978228
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H18F2N4O2/c1-10-17(23-26-22-10)16-4-3-7-24(16)9-15-11(2)25-18(21-15)13-6-5-12(19)8-14(13)20/h5-6,8,16H,3-4,7,9H2,1-2H3
• InChIKey: KKOATTGKQCLMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7561309
• LogD (pH = 7.4): 2.5607529
• Log P: 2.5916555
• Molar Refractivity: 101.8108 cm^3
• Polarizability: 34.264286 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.91
• LOG S: -3.34
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4