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(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 and InChIs

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

Cite this record

CBID:340031 http://www.chembase.cn/molecule-340031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.557866  H Acceptors
H Donor LogD (pH = 5.5) 0.14719708 
LogD (pH = 7.4) 1.8684151  Log P 2.4649076 
Molar Refractivity 85.933 cm3 Polarizability 33.3054 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.87  LOG S -3.09 
Polar Surface Area 50.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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