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1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(4-methylphenyl)propan-1-one
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ChemBase ID:
510243
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Molecular Formular:
C26H33N3O3
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Molecular Mass:
435.55852
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Monoisotopic Mass:
435.25219193
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SMILES and InChIs
SMILES:
N1(C(=O)CCc2ccc(cc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
Canonical SMILES:
Cc1ccc(cc1)CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
InChI:
InChI=1S/C26H33N3O3/c1-20-3-5-22(6-4-20)8-10-26(31)29-15-16-32-25-9-7-23(17-24(25)19-29)18-27-11-13-28(14-12-27)21(2)30/h3-7,9,17H,8,10-16,18-19H2,1-2H3
InChIKey:
IKZYFKBWWIZFPT-UHFFFAOYSA-N
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Cite this record
CBID:510243 http://www.chembase.cn/molecule-510243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(4-methylphenyl)propan-1-one
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IUPAC Traditional name
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1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(4-methylphenyl)propan-1-one
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Synonyms
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7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(4-methylphenyl)propanoyl]-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
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.4612386
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LogD (pH = 7.4)
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2.552042
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Log P
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2.6200812
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Molar Refractivity
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126.5942 cm3
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Polarizability
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48.781216 Å3
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Polar Surface Area
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53.09 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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0
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Log P
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2.5
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LOG S
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-2.49
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Polar Surface Area
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53.09 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