5-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline

• ChemBase ID: 325944
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H19N3O3/c1-2-15-6-4-10-23(15)20(24)18-11-16(26-22-18)13-25-19-7-3-5-14-12-21-9-8-17(14)19/h3-9,11-12,15H,2,10,13H2,1H3
• InChIKey: SYTYHAYUMQDUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• IUPAC Traditional name: 5-{[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• Synonyms: 5-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methoxy)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.533087
• LogD (pH = 7.4): 2.5744689
• Log P: 2.5750294
• Molar Refractivity: 98.5388 cm^3
• Polarizability: 37.94819 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.51
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5