N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 488033
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O4/c1-2-24-10-14(8-19(24)25)22-20(26)16-11-28-18(23-16)12-27-17-5-3-4-13-9-21-7-6-15(13)17/h3-7,9,11,14H,2,8,10,12H2,1H3,(H,22,26)
• InChIKey: RSNNSPJNVWSDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34588462
• LogD (pH = 7.4): 0.38697118
• Log P: 0.38753217
• Molar Refractivity: 99.916 cm^3
• Polarizability: 39.41695 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.9
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6