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6-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
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ChemBase ID:
224819
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Molecular Formular:
C22H22N2O5
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Molecular Mass:
394.42048
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Monoisotopic Mass:
394.15287181
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SMILES and InChIs
SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc2NC(=O)COc2cc1
Canonical SMILES:
COc1cc2CCN(C(=Cc2cc1OC)C(=O)c1ccc2c(c1)NC(=O)CO2)C
InChI:
InChI=1S/C22H22N2O5/c1-24-7-6-13-10-19(27-2)20(28-3)11-15(13)9-17(24)22(26)14-4-5-18-16(8-14)23-21(25)12-29-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,25)
InChIKey:
LNAJTLBCJVOXGY-UHFFFAOYSA-N
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Cite this record
CBID:224819 http://www.chembase.cn/molecule-224819.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
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IUPAC Traditional name
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6-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.478287
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.0483236
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LogD (pH = 7.4)
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2.0558968
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Log P
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2.056029
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Molar Refractivity
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111.5743 cm3
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Polarizability
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41.06291 Å3
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent