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N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
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ChemBase ID:
410282
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Molecular Formular:
C20H22N2O4
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Molecular Mass:
354.39968
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Monoisotopic Mass:
354.15795719
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SMILES and InChIs
SMILES:
C(=O)(c1cc2c(NC(=O)CO2)cc1)N(CCOc1c(ccc(c1)C)C)C
Canonical SMILES:
O=C1COc2c(N1)ccc(c2)C(=O)N(CCOc1cc(C)ccc1C)C
InChI:
InChI=1S/C20H22N2O4/c1-13-4-5-14(2)17(10-13)25-9-8-22(3)20(24)15-6-7-16-18(11-15)26-12-19(23)21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)
InChIKey:
GUVGBEPAYWWRGG-UHFFFAOYSA-N
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Cite this record
CBID:410282 http://www.chembase.cn/molecule-410282.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
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IUPAC Traditional name
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N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
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Synonyms
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N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.363496
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.723498
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LogD (pH = 7.4)
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2.7234538
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Log P
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2.7234988
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Molar Refractivity
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100.3315 cm3
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Polarizability
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37.325546 Å3
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.05
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LOG S
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-4.39
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent