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7-(3,6-dimethylpyrazin-2-yl)-4-(3-fluoropyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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ChemBase ID:
410110
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Molecular Formular:
C21H19FN4O3
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Molecular Mass:
394.3989632
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Monoisotopic Mass:
394.14411871
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SMILES and InChIs
SMILES:
C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1c(F)cncc1
Canonical SMILES:
Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncc1F)C
InChI:
InChI=1S/C21H19FN4O3/c1-12-9-24-13(2)19(25-12)14-7-15-11-26(5-6-29-20(15)18(27)8-14)21(28)16-3-4-23-10-17(16)22/h3-4,7-10,27H,5-6,11H2,1-2H3
InChIKey:
PZKZPQQZNHPJHY-UHFFFAOYSA-N
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Cite this record
CBID:410110 http://www.chembase.cn/molecule-410110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(3,6-dimethylpyrazin-2-yl)-4-(3-fluoropyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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IUPAC Traditional name
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7-(3,6-dimethylpyrazin-2-yl)-4-(3-fluoropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
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Synonyms
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7-(3,6-dimethylpyrazin-2-yl)-4-(3-fluoroisonicotinoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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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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9.406973
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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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1.1483383
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LogD (pH = 7.4)
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1.1442274
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Log P
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1.1484505
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Molar Refractivity
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103.7104 cm3
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Polarizability
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40.297066 Å3
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Polar Surface Area
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88.44 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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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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Log P
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-0.24
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LOG S
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-3.18
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Polar Surface Area
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88.44 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent