2-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 487193
• Molecular Formular: C20H17FN2O3
• Molecular Mass: 352.3589832
• Monoisotopic Mass: 352.12232063
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C20H17FN2O3/c21-16-7-3-4-8-18(16)25-13-19-22-17(12-26-19)20(24)23-10-9-14-5-1-2-6-15(14)11-23/h1-8,12H,9-11,13H2
• InChIKey: KPKPPDPFXRZWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1460118
• LogD (pH = 7.4): 3.1460118
• Log P: 3.1460118
• Molar Refractivity: 93.8086 cm^3
• Polarizability: 35.338924 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.29
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4