(3R)-N-[2-(2-fluorophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 340031
• Molecular Formular: C18H19FN2O2
• Molecular Mass: 314.3540632
• Monoisotopic Mass: 314.14305608
• SMILES: N1[C@@H](C(=O)NCCOc2c(F)cccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCOc1ccccc1F
• InChI: InChI=1S/C18H19FN2O2/c19-15-7-3-4-8-17(15)23-10-9-20-18(22)16-11-13-5-1-2-6-14(13)12-21-16/h1-8,16,21H,9-12H2,(H,20,22)/t16-/m1/s1
• InChIKey: YUDAVCHUQXVFJT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[2-(2-fluorophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-[2-(2-fluorophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-[2-(2-fluorophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14719708
• LogD (pH = 7.4): 1.8684151
• Log P: 2.4649076
• Molar Refractivity: 85.933 cm^3
• Polarizability: 33.3054 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.09
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5