5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 402000
• Molecular Formular: C22H21F2N3O3
• Molecular Mass: 413.4172464
• Monoisotopic Mass: 413.15509799
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O3/c1-27-12-15-5-3-2-4-14(15)8-17(27)11-25-22(28)20-10-18(30-26-20)13-29-21-7-6-16(23)9-19(21)24/h2-7,9-10,17H,8,11-13H2,1H3,(H,25,28)
• InChIKey: QFRUHMBUTKHFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7131314
• LogD (pH = 7.4): 3.2013617
• Log P: 3.4129379
• Molar Refractivity: 108.1007 cm^3
• Polarizability: 40.266064 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -5.09
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6