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

• ChemBase ID: 449836
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O2/c1-11-15(9-19-7-3-6-14(19)10-20)18-16(21-11)12-4-2-5-13(17)8-12/h2,4-5,8,14,20H,3,6-7,9-10H2,1H3/t14-/m0/s1
• InChIKey: MRJQAMCNAHJYJI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.111923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12944032
• LogD (pH = 7.4): 1.8863429
• Log P: 2.5418446
• Molar Refractivity: 93.3475 cm^3
• Polarizability: 32.678913 Å^3
• Polar Surface Area: 49.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -2.98
• Polar Surface Area: 49.5 Å^2