2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 374747
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C24H24N2O3/c27-24(26-12-11-18-6-2-4-8-20(18)15-26)23-14-22(29-25-23)16-28-21-10-9-17-5-1-3-7-19(17)13-21/h2,4,6,8-10,13-14H,1,3,5,7,11-12,15-16H2
• InChIKey: UZRDNCPHEVPCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.725053
• LogD (pH = 7.4): 4.725053
• Log P: 4.725053
• Molar Refractivity: 112.3575 cm^3
• Polarizability: 42.126793 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: 4.84
• LOG S: -6.03
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4