(2S)-N2-ethyl-N1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 705870
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N2[C@H](C(=O)NCC)CCC2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C20H21N5O3/c1-2-21-18(26)15-8-5-11-25(15)20(27)23-14-7-3-6-13(12-14)19-24-17-16(28-19)9-4-10-22-17/h3-4,6-7,9-10,12,15H,2,5,8,11H2,1H3,(H,21,26)(H,23,27)/t15-/m0/s1
• InChIKey: XWRKVWLZOKEZDD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-ethyl-N1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-ethyl-N1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-ethyl-N~1~-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6727626
• LogD (pH = 7.4): 1.6727623
• Log P: 1.6727632
• Molar Refractivity: 115.4121 cm^3
• Polarizability: 40.098576 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.79
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4