5-{[4-(3-propylmorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline

• ChemBase ID: 667409
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(C(=O)N2C(COCC2)CCC)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCCC1COCCN1C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H23N3O4/c1-2-4-16-12-26-10-9-24(16)21(25)18-13-28-20(23-18)14-27-19-6-3-5-15-11-22-8-7-17(15)19/h3,5-8,11,13,16H,2,4,9-10,12,14H2,1H3
• InChIKey: ZGWRFILOXRUIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-propylmorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• IUPAC Traditional name: 5-{[4-(3-propylmorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• Synonyms: 5-({4-[(3-propylmorpholin-4-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1342707
• LogD (pH = 7.4): 2.1753619
• Log P: 2.175918
• Molar Refractivity: 102.5816 cm^3
• Polarizability: 40.72546 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.39
• LOG S: -2.31
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6