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1-[4-(2,3-dimethylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
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ChemBase ID:
341283
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Molecular Formular:
C27H29NO3
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Molecular Mass:
415.52406
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Monoisotopic Mass:
415.21474379
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SMILES and InChIs
SMILES:
C(=O)(N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O)c1c(c(ccc1)C)C
Canonical SMILES:
OC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1C)C)CCc1ccccc1
InChI:
InChI=1S/C27H29NO3/c1-19-7-6-10-24(20(19)2)27(30)28-15-16-31-26-14-12-22(17-23(26)18-28)25(29)13-11-21-8-4-3-5-9-21/h3-10,12,14,17,25,29H,11,13,15-16,18H2,1-2H3
InChIKey:
CWPQXSZBITWVKK-UHFFFAOYSA-N
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Cite this record
CBID:341283 http://www.chembase.cn/molecule-341283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-(2,3-dimethylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
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IUPAC Traditional name
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1-[4-(2,3-dimethylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
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Synonyms
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1-[4-(2,3-dimethylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenyl-1-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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14.455724
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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5.443478
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LogD (pH = 7.4)
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5.443478
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Log P
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5.443478
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Molar Refractivity
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124.5737 cm3
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Polarizability
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47.41921 Å3
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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H Acceptors
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3
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H Donor
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1
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Log P
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4.97
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LOG S
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-6.58
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Polar Surface Area
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49.77 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