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1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
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ChemBase ID:
360103
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Molecular Formular:
C16H17ClN2O2S
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Molecular Mass:
336.83638
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Monoisotopic Mass:
336.06992647
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SMILES and InChIs
SMILES:
N1(C(=O)CCc2c(ncs2)C)Cc2c(OCC1)ccc(c2)Cl
Canonical SMILES:
Clc1ccc2c(c1)CN(CCO2)C(=O)CCc1scnc1C
InChI:
InChI=1S/C16H17ClN2O2S/c1-11-15(22-10-18-11)4-5-16(20)19-6-7-21-14-3-2-13(17)8-12(14)9-19/h2-3,8,10H,4-7,9H2,1H3
InChIKey:
RGFSFXISCBWTII-UHFFFAOYSA-N
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Cite this record
CBID:360103 http://www.chembase.cn/molecule-360103.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
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IUPAC Traditional name
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1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
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Synonyms
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7-chloro-4-[3-(4-methyl-1,3-thiazol-5-yl)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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3
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H Donor
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0
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LogD (pH = 5.5)
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2.617563
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LogD (pH = 7.4)
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2.617892
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Log P
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2.6178963
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Molar Refractivity
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87.2318 cm3
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Polarizability
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33.564976 Å3
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Polar Surface Area
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42.43 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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3
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H Donor
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0
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Log P
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2.81
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LOG S
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-4.06
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Polar Surface Area
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42.43 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