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4-[(3-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one

ChemBase ID: 320166
Molecular Formular: C22H22ClN3O
Molecular Mass: 379.88258
Monoisotopic Mass: 379.14514002
SMILES and InChIs

SMILES:
N1(C(=O)CCN(Cc2c3ncccc3ccc2)CC1)Cc1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)CN1CCN(CCC1=O)Cc1cccc2c1nccc2
InChI:
InChI=1S/C22H22ClN3O/c23-20-8-1-4-17(14-20)15-26-13-12-25(11-9-21(26)27)16-19-6-2-5-18-7-3-10-24-22(18)19/h1-8,10,14H,9,11-13,15-16H2
InChIKey:
HFFCNIKHNQRMFS-UHFFFAOYSA-N

Cite this record

CBID:320166 http://www.chembase.cn/molecule-320166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one
IUPAC Traditional name
4-[(3-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one
Synonyms
4-(3-chlorobenzyl)-1-(8-quinolinylmethyl)-1,4-diazepan-5-one

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.2186912  LogD (pH = 7.4) 2.9681633 
Log P 3.5846956  Molar Refractivity 108.37 cm3
Polarizability 43.30929 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.06  LOG S -2.8 
Polar Surface Area 36.44 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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