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N-(1-methoxypropan-2-yl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
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ChemBase ID:
323782
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Molecular Formular:
C22H28N2O3
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Molecular Mass:
368.46932
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Monoisotopic Mass:
368.20999277
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SMILES and InChIs
SMILES:
O1C(CN(Cc2c1cccc2)CCC(=O)NC(COC)C)c1ccccc1
Canonical SMILES:
COCC(NC(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1)C
InChI:
InChI=1S/C22H28N2O3/c1-17(16-26-2)23-22(25)12-13-24-14-19-10-6-7-11-20(19)27-21(15-24)18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,23,25)
InChIKey:
IYXOHBDLNICFME-UHFFFAOYSA-N
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Cite this record
CBID:323782 http://www.chembase.cn/molecule-323782.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-methoxypropan-2-yl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
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IUPAC Traditional name
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N-(1-methoxypropan-2-yl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
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Synonyms
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N-(2-methoxy-1-methylethyl)-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)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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15.517941
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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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-0.031354733
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LogD (pH = 7.4)
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1.7138563
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Log P
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2.8710155
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Molar Refractivity
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106.3429 cm3
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Polarizability
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41.706776 Å3
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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7
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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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3.46
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LOG S
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-3.61
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent