2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 597057
• Molecular Formular: C23H24FN3O3
• Molecular Mass: 409.4533632
• Monoisotopic Mass: 409.18016986
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C23H24FN3O3/c1-26-12-17-8-4-3-7-16(17)11-18(26)13-27(2)23(28)20-14-30-22(25-20)15-29-21-10-6-5-9-19(21)24/h3-10,14,18H,11-13,15H2,1-2H3
• InChIKey: WUAAVAJEXSWUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3586159
• LogD (pH = 7.4): 2.9382522
• Log P: 3.2244234
• Molar Refractivity: 111.4979 cm^3
• Polarizability: 42.37144 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -2.45
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6