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

• ChemBase ID: 851633
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-25-17-6-8-18(9-7-17)26-14-20-22-19(13-27-20)21(24)23-11-10-15-4-2-3-5-16(15)12-23/h2-9,13H,10-12,14H2,1H3
• InChIKey: YEKLULGTRUTRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8456385
• LogD (pH = 7.4): 2.8456385
• Log P: 2.8456385
• Molar Refractivity: 100.0554 cm^3
• Polarizability: 38.171352 Å^3
• Polar Surface Area: 64.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.56
• Polar Surface Area: 64.8 Å^2