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3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

ChemBase ID: 460180
Molecular Formular: C18H19N5O4
Molecular Mass: 369.37456
Monoisotopic Mass: 369.14370411
SMILES and InChIs

SMILES:
c1(=O)n(c2c(o1)ccc(c2)C(=O)NCc1cc(N2CCOCC2)ncn1)C
Canonical SMILES:
O=C(c1ccc2c(c1)n(C)c(=O)o2)NCc1ncnc(c1)N1CCOCC1
InChI:
InChI=1S/C18H19N5O4/c1-22-14-8-12(2-3-15(14)27-18(22)25)17(24)19-10-13-9-16(21-11-20-13)23-4-6-26-7-5-23/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,24)
InChIKey:
PWFGGQPNLVWIJB-UHFFFAOYSA-N

Cite this record

CBID:460180 http://www.chembase.cn/molecule-460180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
IUPAC Traditional name
3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1,3-benzoxazole-5-carboxamide
Synonyms
3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

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)
Acid pKa 14.262242  H Acceptors
H Donor LogD (pH = 5.5) 0.61147964 
LogD (pH = 7.4) 0.636121  Log P 0.6364446 
Molar Refractivity 97.9265 cm3 Polarizability 36.184685 Å3
Polar Surface Area 96.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.59  LOG S -2.7 
Polar Surface Area 102.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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