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1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

ChemBase ID: 320863
Molecular Formular: C26H29N3O3
Molecular Mass: 431.52676
Monoisotopic Mass: 431.2208918
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(C#C)ccc2)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
Canonical SMILES:
C#Cc1cccc(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
InChI:
InChI=1S/C26H29N3O3/c1-2-20-7-6-8-22(15-20)26(31)28-16-24(32-19-21-11-13-27-14-12-21)17-29(25(30)18-28)23-9-4-3-5-10-23/h1,6-8,11-15,23-24H,3-5,9-10,16-19H2
InChIKey:
ZLUDZDYXVYSLBX-UHFFFAOYSA-N

Cite this record

CBID:320863 http://www.chembase.cn/molecule-320863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
IUPAC Traditional name
1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
Synonyms
1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11065089 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Log P 4.19  LOG S -4.62 
Polar Surface Area 62.74 Å2 Rotatable Bonds
H Acceptors H Donor
Molar Refractivity 120.0169 cm3 Polarizability 46.9685 Å3
Polar Surface Area 62.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.402088 
H Acceptors H Donor
LogD (pH = 5.5) 2.5833766  LogD (pH = 7.4) 2.686273 
Log P 2.6878042 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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