(2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 562620
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H20N2O3/c1-11(2)10-21-13-6-3-5-12(9-13)16(20)18-8-4-7-14(18)15(17)19/h3,5-6,9,14H,1,4,7-8,10H2,2H3,(H2,17,19)/t14-/m0/s1
• InChIKey: CWFMQNVLOKUNLE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3769724
• LogD (pH = 7.4): 1.3769726
• Log P: 1.3769726
• Molar Refractivity: 80.0308 cm^3
• Polarizability: 30.656631 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.79
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5