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2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

ChemBase ID: 450161
Molecular Formular: C18H19N5O3
Molecular Mass: 353.37516
Monoisotopic Mass: 353.14878949
SMILES and InChIs

SMILES:
n1(c(=O)c2c(cn1)cccc2)CC(=O)N1[C@H](c2nc(no2)CC)CCC1
Canonical SMILES:
CCc1noc(n1)[C@@H]1CCCN1C(=O)Cn1ncc2c(c1=O)cccc2
InChI:
InChI=1S/C18H19N5O3/c1-2-15-20-17(26-21-15)14-8-5-9-22(14)16(24)11-23-18(25)13-7-4-3-6-12(13)10-19-23/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3/t14-/m0/s1
InChIKey:
GIWCRVHGIKXCAX-AWEZNQCLSA-N

Cite this record

CBID:450161 http://www.chembase.cn/molecule-450161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}phthalazin-1-one
Synonyms
2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30684101 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 15.500141  H Acceptors
H Donor LogD (pH = 5.5) 1.9744211 
LogD (pH = 7.4) 1.9744211  Log P 1.9744211 
Molar Refractivity 95.8677 cm3 Polarizability 34.90419 Å3
Polar Surface Area 91.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.52  LOG S -2.22 
Polar Surface Area 94.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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