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1-(1-benzoxepine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

ChemBase ID: 370275
Molecular Formular: C22H23N3O2
Molecular Mass: 361.43692
Monoisotopic Mass: 361.17902699
SMILES and InChIs

SMILES:
C1(=Cc2c(OC=C1)cccc2)C(=O)N1CCN(c2c(cncc2)C)CCC1
Canonical SMILES:
O=C(C1=Cc2ccccc2OC=C1)N1CCCN(CC1)c1ccncc1C
InChI:
InChI=1S/C22H23N3O2/c1-17-16-23-9-7-20(17)24-10-4-11-25(13-12-24)22(26)19-8-14-27-21-6-3-2-5-18(21)15-19/h2-3,5-9,14-16H,4,10-13H2,1H3
InChIKey:
MCTYYCYZFHITNV-UHFFFAOYSA-N

Cite this record

CBID:370275 http://www.chembase.cn/molecule-370275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzoxepine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
IUPAC Traditional name
1-(1-benzoxepine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
Synonyms
1-(1-benzoxepin-4-ylcarbonyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.6623026  LogD (pH = 7.4) 1.7225025 
Log P 2.6467698  Molar Refractivity 108.1556 cm3
Polarizability 40.35603 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.31  LOG S -3.81 
Polar Surface Area 45.67 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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