N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 503321
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22N4O4/c1-2-25-12-14(8-20(25)26)10-23-21(27)18-9-16(29-24-18)13-28-19-5-3-4-15-11-22-7-6-17(15)19/h3-7,9,11,14H,2,8,10,12-13H2,1H3,(H,23,27)
• InChIKey: ATDKTSQOYRCDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5039253
• LogD (pH = 7.4): 0.545301
• Log P: 0.5458679
• Molar Refractivity: 106.2931 cm^3
• Polarizability: 41.25797 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.54
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6