(2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 369142
• Molecular Formular: C16H15F2N3O4
• Molecular Mass: 351.3048064
• Monoisotopic Mass: 351.10306242
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F2N3O4/c17-9-3-4-14(11(18)6-9)24-8-10-7-12(20-25-10)16(23)21-5-1-2-13(21)15(19)22/h3-4,6-7,13H,1-2,5,8H2,(H2,19,22)/t13-/m0/s1
• InChIKey: MDFKHCVPWUDZGU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0826353
• LogD (pH = 7.4): 1.0826353
• Log P: 1.0826353
• Molar Refractivity: 82.579 cm^3
• Polarizability: 30.60638 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -3.14
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5