[(2S)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 742488
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H21FN2O3/c1-11-15(9-20-7-3-4-13(20)10-21)19-17(23-11)12-5-6-14(18)16(8-12)22-2/h5-6,8,13,21H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: WILIOSIJVSECCP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.01
• LOG S: -2.53
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.47795755
• LogD (pH = 7.4): 1.277161
• Log P: 1.9228306
• Molar Refractivity: 95.2223 cm^3
• Polarizability: 33.009842 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.111923
• H Acceptors: 4
• H Donor: 1