(2S)-2-(methoxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 593193
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C16H19N3O3/c1-21-10-14-6-3-7-19(14)16(20)18-13-5-2-4-12(8-13)15-9-17-11-22-15/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3,(H,18,20)/t14-/m0/s1
• InChIKey: RUINOOOISHGRAX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.130803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2524638
• LogD (pH = 7.4): 1.2524688
• Log P: 1.2524697
• Molar Refractivity: 83.3689 cm^3
• Polarizability: 32.44779 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.91
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4