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1-[2-(1H-imidazol-4-yl)ethyl]-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole

ChemBase ID: 370394
Molecular Formular: C22H20N4O2
Molecular Mass: 372.4198
Monoisotopic Mass: 372.1586259
SMILES and InChIs

SMILES:
c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1cc2c(cc1C)OCO2
Canonical SMILES:
Cc1cc2OCOc2cc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
InChI:
InChI=1S/C22H20N4O2/c1-15-9-19-20(28-14-27-19)10-18(15)22-21(16-5-3-2-4-6-16)25-13-26(22)8-7-17-11-23-12-24-17/h2-6,9-13H,7-8,14H2,1H3,(H,23,24)
InChIKey:
DZHRQNIXBMNZCU-UHFFFAOYSA-N

Cite this record

CBID:370394 http://www.chembase.cn/molecule-370394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(1H-imidazol-4-yl)ethyl]-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole
IUPAC Traditional name
1-[2-(1H-imidazol-4-yl)ethyl]-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenylimidazole
Synonyms
1-[2-(1H-imidazol-4-yl)ethyl]-5-(6-methyl-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazole

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 14.434483  H Acceptors
H Donor LogD (pH = 5.5) 2.6503134 
LogD (pH = 7.4) 3.6649837  Log P 3.7398965 
Molar Refractivity 106.2401 cm3 Polarizability 43.232826 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -4.58 
Polar Surface Area 64.96 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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