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4-[2-(2,6-difluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

ChemBase ID: 321103
Molecular Formular: C24H24F2N4O3S
Molecular Mass: 486.5341664
Monoisotopic Mass: 486.15371809
SMILES and InChIs

SMILES:
N1(C(=O)Cc2c(F)cccc2F)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
Canonical SMILES:
O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C)Cc1c(F)cccc1F
InChI:
InChI=1S/C24H24F2N4O3S/c1-16-28-18(15-34-16)10-29-11-19(33-14-17-5-7-27-8-6-17)12-30(13-24(29)32)23(31)9-20-21(25)3-2-4-22(20)26/h2-8,15,19H,9-14H2,1H3
InChIKey:
DBDOEMOKKQXZAN-UHFFFAOYSA-N

Cite this record

CBID:321103 http://www.chembase.cn/molecule-321103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(2,6-difluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
IUPAC Traditional name
4-[2-(2,6-difluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
Synonyms
4-[(2,6-difluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11100060 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 19.384785  H Acceptors
H Donor LogD (pH = 5.5) 1.4856608 
LogD (pH = 7.4) 1.5895268  Log P 1.5910702 
Molar Refractivity 122.0541 cm3 Polarizability 46.57058 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.77  LOG S -3.63 
Polar Surface Area 75.63 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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