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methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

ChemBase ID: 370528
Molecular Formular: C17H15ClN2O4
Molecular Mass: 346.765
Monoisotopic Mass: 346.07203465
SMILES and InChIs

SMILES:
N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(Cl)ccc1
Canonical SMILES:
COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cccc(n1)Cl
InChI:
InChI=1S/C17H15ClN2O4/c1-23-16(21)9-14-17(22)20(10-11-5-4-8-15(18)19-11)12-6-2-3-7-13(12)24-14/h2-8,14H,9-10H2,1H3
InChIKey:
FTFGDIDEBQEOSE-UHFFFAOYSA-N

Cite this record

CBID:370528 http://www.chembase.cn/molecule-370528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
IUPAC Traditional name
methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
Synonyms
methyl {4-[(6-chloropyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.104019  LogD (pH = 7.4) 2.1040208 
Log P 2.1040208  Molar Refractivity 87.039 cm3
Polarizability 33.977665 Å3 Polar Surface Area 68.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.25  LOG S -3.65 
Polar Surface Area 68.73 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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