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

• ChemBase ID: 349923
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N1CCSCC1
• InChI: InChI=1S/C18H17N3O3S/c22-18(21-6-8-25-9-7-21)15-11-24-17(20-15)12-23-16-3-1-2-13-10-19-5-4-14(13)16/h1-5,10-11H,6-9,12H2
• InChIKey: MHTGFLFMGNTOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3302639
• LogD (pH = 7.4): 1.371355
• Log P: 1.3719114
• Molar Refractivity: 95.3234 cm^3
• Polarizability: 37.56919 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.29
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4