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4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

ChemBase ID: 420050
Molecular Formular: C20H22ClN3O4
Molecular Mass: 403.85938
Monoisotopic Mass: 403.12988388
SMILES and InChIs

SMILES:
N1(C(=O)CN(Cc2c(cc3c(c2)OCO3)Cl)CC(C1)OC)Cc1cnccc1
Canonical SMILES:
COC1CN(CC(=O)N(C1)Cc1cccnc1)Cc1cc2OCOc2cc1Cl
InChI:
InChI=1S/C20H22ClN3O4/c1-26-16-10-23(9-15-5-18-19(6-17(15)21)28-13-27-18)12-20(25)24(11-16)8-14-3-2-4-22-7-14/h2-7,16H,8-13H2,1H3
InChIKey:
AFQBBFDADHCXOL-UHFFFAOYSA-N

Cite this record

CBID:420050 http://www.chembase.cn/molecule-420050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
IUPAC Traditional name
4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
Synonyms
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

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) 1.2171893  LogD (pH = 7.4) 1.601482 
Log P 1.6083809  Molar Refractivity 104.073 cm3
Polarizability 40.82779 Å3 Polar Surface Area 64.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S 0.65 
Polar Surface Area 64.13 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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