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2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

ChemBase ID: 865074
Molecular Formular: C28H34N4O3
Molecular Mass: 474.59456
Monoisotopic Mass: 474.26309097
SMILES and InChIs

SMILES:
n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
Canonical SMILES:
O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
InChI:
InChI=1S/C28H34N4O3/c1-20-7-3-4-8-22(20)18-31-15-13-28(14-16-31)12-11-23(35-28)17-29-26(33)19-32-27(34)25-10-6-5-9-24(25)21(2)30-32/h3-10,23H,11-19H2,1-2H3,(H,29,33)
InChIKey:
IILFYCARQVLIEZ-UHFFFAOYSA-N

Cite this record

CBID:865074 http://www.chembase.cn/molecule-865074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
IUPAC Traditional name
2-(4-methyl-1-oxophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
Synonyms
N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66615551 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 14.981941  H Acceptors
H Donor LogD (pH = 5.5) -0.42595276 
LogD (pH = 7.4) 1.2944854  Log P 2.5604854 
Molar Refractivity 136.9457 cm3 Polarizability 52.253185 Å3
Polar Surface Area 74.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.07  LOG S -6.29 
Polar Surface Area 76.46 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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