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methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoate

ChemBase ID: 470260
Molecular Formular: C19H27N3O5
Molecular Mass: 377.43478
Monoisotopic Mass: 377.19507098
SMILES and InChIs

SMILES:
N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(C(=O)OC)(C)C)C
Canonical SMILES:
COC(=O)C(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
InChI:
InChI=1S/C19H27N3O5/c1-19(2,18(25)26-6)20-16(23)10-13-11-27-15-8-7-12(17(24)21(3)4)9-14(15)22(13)5/h7-9,13H,10-11H2,1-6H3,(H,20,23)
InChIKey:
JIFUJMJWAWVIFI-UHFFFAOYSA-N

Cite this record

CBID:470260 http://www.chembase.cn/molecule-470260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoate
IUPAC Traditional name
methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoate
Synonyms
methyl 2-[({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]-2-methylpropanoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.892965  H Acceptors
H Donor LogD (pH = 5.5) 0.8669881 
LogD (pH = 7.4) 0.8669776  Log P 0.86699 
Molar Refractivity 101.0866 cm3 Polarizability 38.38774 Å3
Polar Surface Area 88.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.13  LOG S -3.15 
Polar Surface Area 88.18 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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