2-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 534175
• Molecular Formular: C24H19FN2O2
• Molecular Mass: 386.4182632
• Monoisotopic Mass: 386.14305608
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2c(F)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H19FN2O2/c25-20-8-4-3-6-17(20)14-23-26-21-10-9-18(13-22(21)29-23)24(28)27-12-11-16-5-1-2-7-19(16)15-27/h1-10,13H,11-12,14-15H2
• InChIKey: YVXWGKUATGLQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(2-fluorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Log P: 4.482326
• Molar Refractivity: 108.8961 cm^3
• Polarizability: 42.047855 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4823236
• LogD (pH = 7.4): 4.482326

供应商提供(Chembridge)

• Log P: 4.86
• LOG S: -5.67
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0