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N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-benzoxepine-4-carboxamide

ChemBase ID: 370281
Molecular Formular: C22H24N4O2
Molecular Mass: 376.45156
Monoisotopic Mass: 376.18992603
SMILES and InChIs

SMILES:
c1(N2CCN(CC2)C)c(CNC(=O)C2=Cc3c(OC=C2)cccc3)cccn1
Canonical SMILES:
CN1CCN(CC1)c1ncccc1CNC(=O)C1=Cc2ccccc2OC=C1
InChI:
InChI=1S/C22H24N4O2/c1-25-10-12-26(13-11-25)21-19(6-4-9-23-21)16-24-22(27)18-8-14-28-20-7-3-2-5-17(20)15-18/h2-9,14-15H,10-13,16H2,1H3,(H,24,27)
InChIKey:
MIDHXARFAGYPEU-UHFFFAOYSA-N

Cite this record

CBID:370281 http://www.chembase.cn/molecule-370281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-benzoxepine-4-carboxamide
IUPAC Traditional name
N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-benzoxepine-4-carboxamide
Synonyms
N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-benzoxepine-4-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 15.1559305  H Acceptors
H Donor LogD (pH = 5.5) 0.39011014 
LogD (pH = 7.4) 2.076414  Log P 2.3855667 
Molar Refractivity 112.2085 cm3 Polarizability 41.959282 Å3
Polar Surface Area 57.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.48  LOG S -3.21 
Polar Surface Area 57.7 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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