1-[(2S)-2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 767395
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C(=O)C)CCC2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C19H20FN3O3/c1-12(24)23-8-3-6-16(23)19(25)22-9-7-17-15(11-22)18(21-26-17)13-4-2-5-14(20)10-13/h2,4-5,10,16H,3,6-9,11H2,1H3/t16-/m0/s1
• InChIKey: QZAFZPADYLOFRL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
• Synonyms: 5-(1-acetyl-L-prolyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.980474
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1491945
• LogD (pH = 7.4): 1.1491947
• Log P: 1.1491947
• Molar Refractivity: 93.5785 cm^3
• Polarizability: 36.32422 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.39
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2