(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 352555
• Molecular Formular: C19H16FN3O3
• Molecular Mass: 353.3470432
• Monoisotopic Mass: 353.11756961
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)c2cc(F)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C19H16FN3O3/c20-13-4-1-3-11(9-13)18-22-14-10-12(6-7-16(14)26-18)19(25)23-8-2-5-15(23)17(21)24/h1,3-4,6-7,9-10,15H,2,5,8H2,(H2,21,24)/t15-/m0/s1
• InChIKey: VTXABTKDGSDNNY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.634447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.074124
• LogD (pH = 7.4): 2.0741246
• Log P: 2.0741246
• Molar Refractivity: 102.106 cm^3
• Polarizability: 36.2942 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.67
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 3