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4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
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ChemBase ID:
320286
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Molecular Formular:
C24H27FN4O
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Molecular Mass:
406.4957832
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Monoisotopic Mass:
406.21688972
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SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2Cc3c(OCC2)cccc3)CC1
Canonical SMILES:
Cc1cc2c(C)nc(nc2cc1F)N1CCC(CC1)N1CCOc2c(C1)cccc2
InChI:
InChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3
InChIKey:
VMWZEXAPBQLSTR-UHFFFAOYSA-N
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Cite this record
CBID:320286 http://www.chembase.cn/molecule-320286.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
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IUPAC Traditional name
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4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
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Synonyms
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4-[1-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Polar Surface Area
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41.49 Å2
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Rotatable Bonds
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2
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H Acceptors
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4
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H Donor
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0
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Log P
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4.69
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LOG S
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-5.66
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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1.8017323
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LogD (pH = 7.4)
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3.6121035
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Log P
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4.4214687
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Molar Refractivity
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117.5821 cm3
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Polarizability
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45.43215 Å3
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Polar Surface Area
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41.49 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent