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7-(2-methylphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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ChemBase ID:
320384
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Molecular Formular:
C21H24N2O3
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Molecular Mass:
352.42686
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Monoisotopic Mass:
352.17869264
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SMILES and InChIs
SMILES:
N1(C(=O)[C@@H]2NCCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
Canonical SMILES:
O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)[C@H]1CCCN1
InChI:
InChI=1S/C21H24N2O3/c1-14-5-2-3-6-17(14)15-11-16-13-23(21(25)18-7-4-8-22-18)9-10-26-20(16)19(24)12-15/h2-3,5-6,11-12,18,22,24H,4,7-10,13H2,1H3/t18-/m1/s1
InChIKey:
NULQVDMDAFDQLE-GOSISDBHSA-N
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Cite this record
CBID:320384 http://www.chembase.cn/molecule-320384.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(2-methylphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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IUPAC Traditional name
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7-(2-methylphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
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Synonyms
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7-(2-methylphenyl)-4-[(2R)-pyrrolidin-2-ylcarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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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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9.420925
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.40740892
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LogD (pH = 7.4)
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0.47741786
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Log P
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2.1164882
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Molar Refractivity
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100.945 cm3
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Polarizability
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40.332226 Å3
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Polar Surface Area
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61.8 Å2
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Rotatable Bonds
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2
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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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2
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Log P
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2.16
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LOG S
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-3.61
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Polar Surface Area
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61.8 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent