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2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

ChemBase ID: 340617
Molecular Formular: C22H25N3O2
Molecular Mass: 363.4528
Monoisotopic Mass: 363.19467706
SMILES and InChIs

SMILES:
c1(n(CC2N(Cc3c(C2)cccc3)C)ccn1)c1c(OCCO)cccc1
Canonical SMILES:
OCCOc1ccccc1c1nccn1CC1Cc2ccccc2CN1C
InChI:
InChI=1S/C22H25N3O2/c1-24-15-18-7-3-2-6-17(18)14-19(24)16-25-11-10-23-22(25)20-8-4-5-9-21(20)27-13-12-26/h2-11,19,26H,12-16H2,1H3
InChIKey:
VCWYHUUCDRTVNV-UHFFFAOYSA-N

Cite this record

CBID:340617 http://www.chembase.cn/molecule-340617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
IUPAC Traditional name
2-(2-{1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]imidazol-2-yl}phenoxy)ethanol
Synonyms
2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13902818 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.102129  H Acceptors
H Donor LogD (pH = 5.5) 0.08400275 
LogD (pH = 7.4) 2.2513056  Log P 3.098222 
Molar Refractivity 117.3781 cm3 Polarizability 41.844364 Å3
Polar Surface Area 50.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.15  LOG S -2.68 
Polar Surface Area 50.52 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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