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3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
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ChemBase ID:
321672
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Molecular Formular:
C28H26N4O3
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Molecular Mass:
466.53104
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Monoisotopic Mass:
466.20049071
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SMILES and InChIs
SMILES:
c1(c(=O)n2c(nc1)cccc2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
Canonical SMILES:
O=C(c1cnc2n(c1=O)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
InChI:
InChI=1S/C28H26N4O3/c33-27(24-16-29-26-7-3-4-11-32(26)28(24)34)31-13-14-35-25-9-8-20(15-23(25)19-31)17-30-12-10-21-5-1-2-6-22(21)18-30/h1-9,11,15-16H,10,12-14,17-19H2
InChIKey:
KYHMQVYHAPYTKQ-UHFFFAOYSA-N
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Cite this record
CBID:321672 http://www.chembase.cn/molecule-321672.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
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IUPAC Traditional name
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3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
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Synonyms
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3-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
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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)
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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0.5355453
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LogD (pH = 7.4)
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2.2781875
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Log P
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2.8667543
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Molar Refractivity
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136.1907 cm3
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Polarizability
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51.006447 Å3
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Polar Surface Area
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65.45 Å2
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Rotatable Bonds
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3
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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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Log P
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2.44
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LOG S
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-3.46
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Polar Surface Area
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67.15 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent