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1-(dimethylamino)-2-(4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
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ChemBase ID:
470681
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Molecular Formular:
C22H30N2O2S
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Molecular Mass:
386.5508
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Monoisotopic Mass:
386.20279921
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SMILES and InChIs
SMILES:
c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C
InChI:
InChI=1S/C22H30N2O2S/c1-22(25,16-23(2)3)19-7-10-21-18(13-19)15-24(11-12-26-21)14-17-5-8-20(27-4)9-6-17/h5-10,13,25H,11-12,14-16H2,1-4H3
InChIKey:
VXGCIRCPMQUMSQ-UHFFFAOYSA-N
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Cite this record
CBID:470681 http://www.chembase.cn/molecule-470681.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(dimethylamino)-2-(4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
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IUPAC Traditional name
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1-(dimethylamino)-2-(4-{[4-(methylsulfanyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
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Synonyms
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1-(dimethylamino)-2-{4-[4-(methylthio)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol
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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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13.937553
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.0016046
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LogD (pH = 7.4)
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1.9959942
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Log P
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3.5297751
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Molar Refractivity
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115.6098 cm3
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Polarizability
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45.00844 Å3
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Polar Surface Area
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35.94 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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3.72
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LOG S
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-3.0
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Polar Surface Area
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35.94 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent