(2R)-2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 863889
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H]1NCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C17H18ClN3O2/c18-12-5-3-11(4-6-12)16-13-10-21(9-7-15(13)23-20-16)17(22)14-2-1-8-19-14/h3-6,14,19H,1-2,7-10H2/t14-/m1/s1
• InChIKey: LRZMFGKBQCHZRF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: (2R)-2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 3-(4-chlorophenyl)-5-D-prolyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2063383
• LogD (pH = 7.4): -0.35726124
• Log P: 2.000595
• Molar Refractivity: 88.601 cm^3
• Polarizability: 35.134388 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.83
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2