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3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
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ChemBase ID:
340931
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Molecular Formular:
C19H27ClN2O4
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Molecular Mass:
382.88168
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Monoisotopic Mass:
382.16593503
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SMILES and InChIs
SMILES:
c12c(CN(CCC(=O)NCC3OCCOC3)CC(O1)CC)ccc(c2)Cl
Canonical SMILES:
CCC1CN(CCC(=O)NCC2COCCO2)Cc2c(O1)cc(Cl)cc2
InChI:
InChI=1S/C19H27ClN2O4/c1-2-16-12-22(11-14-3-4-15(20)9-18(14)26-16)6-5-19(23)21-10-17-13-24-7-8-25-17/h3-4,9,16-17H,2,5-8,10-13H2,1H3,(H,21,23)
InChIKey:
PEBJKXPKRZKERC-UHFFFAOYSA-N
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Cite this record
CBID:340931 http://www.chembase.cn/molecule-340931.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
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IUPAC Traditional name
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3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
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Synonyms
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3-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
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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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14.854239
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.0698909
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LogD (pH = 7.4)
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1.6175368
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Log P
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2.054609
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Molar Refractivity
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100.1336 cm3
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Polarizability
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39.509735 Å3
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Polar Surface Area
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60.03 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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5
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H Donor
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1
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Log P
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3.1
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LOG S
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-3.33
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Polar Surface Area
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60.03 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