5-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline

• ChemBase ID: 549895
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H21N3O3/c1-2-5-16-7-4-11-24(16)21(25)18-13-27-20(23-18)14-26-19-8-3-6-15-12-22-10-9-17(15)19/h3-4,6-10,12-13,16H,2,5,11,14H2,1H3
• InChIKey: VAVRDPUBNJNTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• IUPAC Traditional name: 5-{[4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• Synonyms: 5-({4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.708462
• LogD (pH = 7.4): 2.7495532
• Log P: 2.7501094
• Molar Refractivity: 101.8567 cm^3
• Polarizability: 39.78545 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.86
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6