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2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

ChemBase ID: 460294
Molecular Formular: C20H25N3O4
Molecular Mass: 371.4302
Monoisotopic Mass: 371.1845063
SMILES and InChIs

SMILES:
n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC2(CC1)OCCCC2OC
Canonical SMILES:
COC1CCCOC21CCN(CC2)C(=O)Cn1ncc2c(c1=O)cccc2
InChI:
InChI=1S/C20H25N3O4/c1-26-17-7-4-12-27-20(17)8-10-22(11-9-20)18(24)14-23-19(25)16-6-3-2-5-15(16)13-21-23/h2-3,5-6,13,17H,4,7-12,14H2,1H3
InChIKey:
FOWZCZYXNNZIMC-UHFFFAOYSA-N

Cite this record

CBID:460294 http://www.chembase.cn/molecule-460294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)phthalazin-1-one
Synonyms
2-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]phthalazin-1(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32311950 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.613131  H Acceptors
H Donor LogD (pH = 5.5) 0.6355016 
LogD (pH = 7.4) 0.6355017  Log P 0.6355017 
Molar Refractivity 101.3942 cm3 Polarizability 38.264812 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.13  LOG S -2.87 
Polar Surface Area 73.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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