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N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide

ChemBase ID: 460094
Molecular Formular: C18H22ClN5O2
Molecular Mass: 375.85258
Monoisotopic Mass: 375.14620265
SMILES and InChIs

SMILES:
c1(N2CCN(CC(=O)Nc3cc(c(cc3)Cl)OC)CCC2)ncccn1
Canonical SMILES:
COc1cc(ccc1Cl)NC(=O)CN1CCCN(CC1)c1ncccn1
InChI:
InChI=1S/C18H22ClN5O2/c1-26-16-12-14(4-5-15(16)19)22-17(25)13-23-8-3-9-24(11-10-23)18-20-6-2-7-21-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,22,25)
InChIKey:
FQNFLOBMYIHBKY-UHFFFAOYSA-N

Cite this record

CBID:460094 http://www.chembase.cn/molecule-460094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide
IUPAC Traditional name
N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide
Synonyms
N-(4-chloro-3-methoxyphenyl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetamide

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)
Acid pKa 13.160191  H Acceptors
H Donor LogD (pH = 5.5) 0.9967865 
LogD (pH = 7.4) 2.042201  Log P 2.1023033 
Molar Refractivity 103.6423 cm3 Polarizability 38.589886 Å3
Polar Surface Area 70.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.25  LOG S -3.87 
Polar Surface Area 70.59 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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