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1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
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ChemBase ID:
340121
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Molecular Formular:
C22H20ClNO4
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Molecular Mass:
397.8515
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Monoisotopic Mass:
397.10808581
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SMILES and InChIs
SMILES:
c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCc2occc2)C1
Canonical SMILES:
Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCc1ccco1
InChI:
InChI=1S/C22H20ClNO4/c23-18-4-1-3-15(12-18)16-11-17-14-24(8-10-28-22(17)20(25)13-16)21(26)7-6-19-5-2-9-27-19/h1-5,9,11-13,25H,6-8,10,14H2
InChIKey:
UVPGVKJLPXKASO-UHFFFAOYSA-N
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Cite this record
CBID:340121 http://www.chembase.cn/molecule-340121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
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IUPAC Traditional name
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1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
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Synonyms
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7-(3-chlorophenyl)-4-[3-(2-furyl)propanoyl]-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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9.640634
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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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3.9432619
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LogD (pH = 7.4)
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3.940822
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Log P
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3.943293
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Molar Refractivity
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107.1558 cm3
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Polarizability
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42.39564 Å3
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Polar Surface Area
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62.91 Å2
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Rotatable Bonds
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4
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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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3.87
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LOG S
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-5.41
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Polar Surface Area
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62.91 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent