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4-[4-({7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
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ChemBase ID:
370351
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Molecular Formular:
C30H33NO3
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Molecular Mass:
455.58792
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Monoisotopic Mass:
455.24604392
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SMILES and InChIs
SMILES:
c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1ccc(C#CC(O)(C)C)cc1
Canonical SMILES:
CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C#CC(O)(C)C
InChI:
InChI=1S/C30H33NO3/c1-4-33-29(25-8-6-5-7-9-25)26-14-15-28-27(20-26)22-31(18-19-34-28)21-24-12-10-23(11-13-24)16-17-30(2,3)32/h5-15,20,29,32H,4,18-19,21-22H2,1-3H3
InChIKey:
GRDLZZJJJLWDBQ-UHFFFAOYSA-N
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Cite this record
CBID:370351 http://www.chembase.cn/molecule-370351.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[4-({7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
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IUPAC Traditional name
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4-[4-({7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
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Synonyms
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4-(4-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)-2-methyl-3-butyn-2-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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13.715974
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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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3.951295
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LogD (pH = 7.4)
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5.4852796
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Log P
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5.73039
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Molar Refractivity
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135.8108 cm3
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Polarizability
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53.31278 Å3
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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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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4.9
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LOG S
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-7.25
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Polar Surface Area
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41.93 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